4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide

C27H21N5O4S — CID 25040968

IUPAC4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(N/C=c3/c(C)c(C#N)c4nc5ccccc5n4c3=O)cc2)cc1
InChIInChI=1S/C27H21N5O4S/c1-17-22(15-28)26-30-24-5-3-4-6-25(24)32(26)27(33)23(17)16-29-18-9-13-21(14-10-18)37(34,35)31-19-7-11-20(36-2)12-8-19/h3-14,16,29,31H,1-2H3/b23-16-
InChIKeyHHXCCKJJMDDPPW-KQWNVCNZSA-N
MW511.56 g/mol
LogP3.41
Rot. Bonds6

About 4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide

4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 25040968) has the molecular formula C27H21N5O4S and a molecular weight of 511.56 g/mol. Its IUPAC name is 4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID25040968
Molecular FormulaC27H21N5O4S
Molecular Weight511.56 g/mol
Exact Mass511.13
IUPAC Name4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(N/C=c3/c(C)c(C#N)c4nc5ccccc5n4c3=O)cc2)cc1
InChIInChI=1S/C27H21N5O4S/c1-17-22(15-28)26-30-24-5-3-4-6-25(24)32(26)27(33)23(17)16-29-18-9-13-21(14-10-18)37(34,35)31-19-7-11-20(36-2)12-8-19/h3-14,16,29,31H,1-2H3/b23-16-
InChIKeyHHXCCKJJMDDPPW-KQWNVCNZSA-N
XLogP3.41
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide with MolForge

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Related Compounds

N-[4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]phenyl]sulfonylacetamide
CID 21213830
(2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 22695945
(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 171979540
3-methyl-2-[[4-(5-methyl-1,3-benzothiazol-2-yl)anilino]methylidene]-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3441995
2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1082020
(E)-3-[3-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methylamino]phenyl]prop-2-enoic acid
CID 1126429
4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 171979805
propan-2-yl 4-[2-[(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]hydrazinyl]benzoate
CID 3921673
(2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 110273484
(2Z)-3-methyl-1-oxo-2-[[2-(2H-tetrazol-5-yl)hydrazinyl]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 18529981
(2Z)-2-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)anilino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5457324
2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5059052

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide (CID 25040968) is 4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(N/C=c3/c(C)c(C#N)c4nc5ccccc5n4c3=O)cc2)cc1.
What is the InChIKey of 4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is HHXCCKJJMDDPPW-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H21N5O4S/c1-17-22(15-28)26-30-24-5-3-4-6-25(24)32(26)27(33)23(17)16-29-18-9-13-21(14-10-18)37(34,35)31-19-7-11-20(36-2)12-8-19/h3-14,16,29,31H,1-2H3/b23-16-.
What are the key properties of 4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide?
4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 511.56 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 25040968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).