4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide

C27H25N5O3S — CID 143874417

IUPAC4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide
SMILESC=C/C=C(/CNC(=O)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(C#N)cc2)cc1)N=C
InChIInChI=1S/C27H25N5O3S/c1-3-6-24(29-2)18-31-27(33)23-12-8-22(9-13-23)19-32(20-25-7-4-5-16-30-25)36(34,35)26-14-10-21(17-28)11-15-26/h3-16H,1-2,18-20H2,(H,31,33)/b24-6-
InChIKeyPPQCRHVPVWJOMI-UMDHDWCXSA-N
MW499.60 g/mol
LogP3.84
Rot. Bonds11

About 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide

4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide (PubChem CID 143874417) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide
PubChem CID143874417
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide
SMILESC=C/C=C(/CNC(=O)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(C#N)cc2)cc1)N=C
InChIInChI=1S/C27H25N5O3S/c1-3-6-24(29-2)18-31-27(33)23-12-8-22(9-13-23)19-32(20-25-7-4-5-16-30-25)36(34,35)26-14-10-21(17-28)11-15-26/h3-16H,1-2,18-20H2,(H,31,33)/b24-6-
InChIKeyPPQCRHVPVWJOMI-UMDHDWCXSA-N
XLogP3.84
TPSA115.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide
CID 46891424
4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
CID 58128855
N-[1-(4-chlorophenyl)cyclopropyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
CID 58128904
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-cyclopropylsulfonylbenzamide
CID 58129059
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-naphthalen-2-ylbenzamide
CID 58128885
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide
CID 58129149
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[(4-cyanophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide
CID 58128997
4-[(4-cyanophenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 109060862
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[1-(4-methylphenyl)cyclopropyl]benzamide
CID 143874486
2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid
CID 58129131
4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide
CID 58129078

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide?
The IUPAC name of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide (CID 143874417) is 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide.
What is the SMILES notation for 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide?
The canonical SMILES for 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide is C=C/C=C(/CNC(=O)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(C#N)cc2)cc1)N=C.
What is the InChIKey of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide?
The InChIKey is PPQCRHVPVWJOMI-UMDHDWCXSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-3-6-24(29-2)18-31-27(33)23-12-8-22(9-13-23)19-32(20-25-7-4-5-16-30-25)36(34,35)26-14-10-21(17-28)11-15-26/h3-16H,1-2,18-20H2,(H,31,33)/b24-6-.
What are the key properties of 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide?
4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide has a molecular weight of 499.60 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]benzamide is sourced from PubChem (CID 143874417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).