sodium 2-[(1-naphthalen-2-ylsulfonylazepan-4-yl)amino]pyrimidine-5-carboxylate

Systemtic Name: sodium 2-[(1-naphthalen-2-ylsulfonylazepan-4-yl)amino]pyrimidine-5-carboxylate Openeye Name: sodium 2-[[1-(2-naphthylsulfonyl)azepan-4-yl]amino]pyrimidine-5-carboxylate CAS Name: sodium 2-[[1-(2-naphthalenylsulfonyl)-4-azepanyl]amino]-5-pyrimidinecarboxylate IUPAC Name: sodium 2-[(1-naphthalen-2-ylsulfonylazepan-4-yl)amino]pyrimidine-5-carboxylate Traditional Name: sodium 2-[[1-(2-naphthylsulfonyl)azepan-4-yl]amino]pyrimidine-5-carboxylate Formula: C21H21N4NaO4S MolecularWeight: 448.47061

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCN(C1)S(=O)(=O)C2=CC3=CC=CC=C3C=C2)NC4=NC=C(C=N4)C(=O)[O-].[Na+]

Isomeric SMILES

C1CC(CCN(C1)S(=O)(=O)C2=CC3=CC=CC=C3C=C2)NC4=NC=C(C=N4)C(=O)[O-].[Na+]

InChI

InChI=1S/C21H22N4O4S.Na/c26-20(27)17-13-22-21(23-14-17)24-18-6-3-10-25(11-9-18)30(28,29)19-8-7-15-4-1-2-5-16(15)12-19;/h1-2,4-5,7-8,12-14,18H,3,6,9-11H2,(H,26,27)(H,22,23,24);/q;+1/p-1