2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

C34H29Cl3N4O3S — CID 99654847

IUPAC2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N/N=C\c2cc(C)n(-c3cc(Cl)cc(Cl)c3)c2C)cc1
InChIInChI=1S/C34H29Cl3N4O3S/c1-22-8-14-31(15-9-22)45(43,44)40(21-25-10-12-27(35)13-11-25)33-7-5-4-6-32(33)34(42)39-38-20-26-16-23(2)41(24(26)3)30-18-28(36)17-29(37)19-30/h4-20H,21H2,1-3H3,(H,39,42)/b38-20-
InChIKeyKUASYKCDESHPTC-KWQVAVEISA-N
MW680.06 g/mol
LogP8.52
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 99654847) has the molecular formula C34H29Cl3N4O3S and a molecular weight of 680.06 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
PubChem CID99654847
Molecular FormulaC34H29Cl3N4O3S
Molecular Weight680.06 g/mol
Exact Mass678.10
IUPAC Name2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N/N=C\c2cc(C)n(-c3cc(Cl)cc(Cl)c3)c2C)cc1
InChIInChI=1S/C34H29Cl3N4O3S/c1-22-8-14-31(15-9-22)45(43,44)40(21-25-10-12-27(35)13-11-25)33-7-5-4-6-32(33)34(42)39-38-20-26-16-23(2)41(24(26)3)30-18-28(36)17-29(37)19-30/h4-20H,21H2,1-3H3,(H,39,42)/b38-20-
InChIKeyKUASYKCDESHPTC-KWQVAVEISA-N
XLogP8.52
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.06
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-chlorophenyl)methylideneamino]benzamide
CID 3518058
N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 43878954
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98100387
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 43878926
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4605428
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 137101847
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059075
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1270081
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060289
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126031098
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 126192089
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 5498863

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 99654847) is 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N/N=C\c2cc(C)n(-c3cc(Cl)cc(Cl)c3)c2C)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is KUASYKCDESHPTC-KWQVAVEISA-N. The full InChI is InChI=1S/C34H29Cl3N4O3S/c1-22-8-14-31(15-9-22)45(43,44)40(21-25-10-12-27(35)13-11-25)33-7-5-4-6-32(33)34(42)39-38-20-26-16-23(2)41(24(26)3)30-18-28(36)17-29(37)19-30/h4-20H,21H2,1-3H3,(H,39,42)/b38-20-.
What are the key properties of 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 680.06 g/mol, XLogP of 8.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 99654847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).