2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C24H26ClN5O4S — CID 45374226

IUPAC2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C24H26ClN5O4S/c1-16-13-19(17(2)30(16)22-9-5-20(25)6-10-22)14-26-28-24(32)15-29(4)35(33,34)23-11-7-21(8-12-23)27-18(3)31/h5-14H,15H2,1-4H3,(H,27,31)(H,28,32)/b26-14-
InChIKeyNXWQPORQJBFERD-WGARJPEWSA-N
MW516.02 g/mol
LogP3.48
Rot. Bonds8

About 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 45374226) has the molecular formula C24H26ClN5O4S and a molecular weight of 516.02 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID45374226
Molecular FormulaC24H26ClN5O4S
Molecular Weight516.02 g/mol
Exact Mass515.14
IUPAC Name2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C24H26ClN5O4S/c1-16-13-19(17(2)30(16)22-9-5-20(25)6-10-22)14-26-28-24(32)15-29(4)35(33,34)23-11-7-21(8-12-23)27-18(3)31/h5-14H,15H2,1-4H3,(H,27,31)(H,28,32)/b26-14-
InChIKeyNXWQPORQJBFERD-WGARJPEWSA-N
XLogP3.48
TPSA112.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98051926
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126031098
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98099964
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059664
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059013
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 6090447
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135679438
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(Z)-(2-methylphenyl)methylideneamino]acetamide
CID 9174614
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 9174623
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034926
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 92513101
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 99653384

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 45374226) is 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is NXWQPORQJBFERD-WGARJPEWSA-N. The full InChI is InChI=1S/C24H26ClN5O4S/c1-16-13-19(17(2)30(16)22-9-5-20(25)6-10-22)14-26-28-24(32)15-29(4)35(33,34)23-11-7-21(8-12-23)27-18(3)31/h5-14H,15H2,1-4H3,(H,27,31)(H,28,32)/b26-14-.
What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 516.02 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 45374226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).