N-[(2S)-4-methyl-1-[[1-(1-oxidanidylpyridin-1-ium-2-yl)sulfonyl-3-oxidanylidene-azepan-4-yl]amino]-1-oxidanylidene-pentan-2-yl]-1,3-benzodioxole-5-carboxamide

Systemtic Name: N-[(2S)-4-methyl-1-[[1-(1-oxidanidylpyridin-1-ium-2-yl)sulfonyl-3-oxidanylidene-azepan-4-yl]amino]-1-oxidanylidene-pentan-2-yl]-1,3-benzodioxole-5-carboxamide Openeye Name: N-[(1S)-3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxo-azepan-4-yl]carbamoyl]butyl]-1,3-benzodioxole-5-carboxamide CAS Name: N-[(2S)-4-methyl-1-[[1-[(1-oxido-2-pyridin-1-iumyl)sulfonyl]-3-oxo-4-azepanyl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide IUPAC Name: N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide Traditional Name: N-[(1S)-1-[[3-keto-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-azepan-4-yl]carbamoyl]-3-methyl-butyl]-piperonylamide Formula: C25H30N4O8S MolecularWeight: 546.5927

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC1CCCN(CC1=O)S(=O)(=O)C2=CC=CC=[N+]2[O-])NC(=O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC(C)C[C@@H](C(=O)NC1CCCN(CC1=O)S(=O)(=O)C2=CC=CC=[N+]2[O-])NC(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C25H30N4O8S/c1-16(2)12-19(27-24(31)17-8-9-21-22(13-17)37-15-36-21)25(32)26-18-6-5-10-28(14-20(18)30)38(34,35)23-7-3-4-11-29(23)33/h3-4,7-9,11,13,16,18-19H,5-6,10,12,14-15H2,1-2H3,(H,26,32)(H,27,31)/t18?,19-/m0/s1