2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide

C22H21ClN4O3S — CID 126071316

IUPAC2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
SMILESCc1ccccc1CN(CC(=O)N/N=C\c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN4O3S/c1-17-5-2-3-7-19(17)15-27(31(29,30)21-10-8-20(23)9-11-21)16-22(28)26-25-14-18-6-4-12-24-13-18/h2-14H,15-16H2,1H3,(H,26,28)/b25-14-
InChIKeyRCGQTAGSOLLBDE-QFEZKATASA-N
MW456.96 g/mol
LogP3.38
Rot. Bonds8

About 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide

2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide (PubChem CID 126071316) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
PubChem CID126071316
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
SMILESCc1ccccc1CN(CC(=O)N/N=C\c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN4O3S/c1-17-5-2-3-7-19(17)15-27(31(29,30)21-10-8-20(23)9-11-21)16-22(28)26-25-14-18-6-4-12-24-13-18/h2-14H,15-16H2,1H3,(H,26,28)/b25-14-
InChIKeyRCGQTAGSOLLBDE-QFEZKATASA-N
XLogP3.38
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)acetamide
CID 3814450
4-[(Z)-[[2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126069699
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetamide
CID 126069331
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6878306
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 126068183
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137076448
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 6041566
2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]-N-[(3-methylphenyl)methylideneamino]acetamide
CID 4004797
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137076470
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126078159
N-[(Z)-benzylideneamino]-2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126067440
4-chloro-N-(2-hydrazinyl-2-oxoethyl)-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 126069709

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide (CID 126071316) is 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide is Cc1ccccc1CN(CC(=O)N/N=C\c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
The InChIKey is RCGQTAGSOLLBDE-QFEZKATASA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-17-5-2-3-7-19(17)15-27(31(29,30)21-10-8-20(23)9-11-21)16-22(28)26-25-14-18-6-4-12-24-13-18/h2-14H,15-16H2,1H3,(H,26,28)/b25-14-.
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide has a molecular weight of 456.96 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide is sourced from PubChem (CID 126071316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).