2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C31H29BrN4O5S — CID 124596762

IUPAC2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)CN(c3ccc(Br)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C31H29BrN4O5S/c1-22-3-11-26(12-4-22)34-31(38)21-41-28-15-7-24(8-16-28)19-33-35-30(37)20-36(27-13-9-25(32)10-14-27)42(39,40)29-17-5-23(2)6-18-29/h3-19H,20-21H2,1-2H3,(H,34,38)(H,35,37)/b33-19-
InChIKeyBBLARNSVGZICQK-APTWKGOFSA-N
MW649.57 g/mol
LogP5.43
Rot. Bonds11

About 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 124596762) has the molecular formula C31H29BrN4O5S and a molecular weight of 649.57 g/mol. Its IUPAC name is 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
PubChem CID124596762
Molecular FormulaC31H29BrN4O5S
Molecular Weight649.57 g/mol
Exact Mass648.10
IUPAC Name2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)CN(c3ccc(Br)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C31H29BrN4O5S/c1-22-3-11-26(12-4-22)34-31(38)21-41-28-15-7-24(8-16-28)19-33-35-30(37)20-36(27-13-9-25(32)10-14-27)42(39,40)29-17-5-23(2)6-18-29/h3-19H,20-21H2,1-2H3,(H,34,38)(H,35,37)/b33-19-
InChIKeyBBLARNSVGZICQK-APTWKGOFSA-N
XLogP5.43
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.57
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide 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

N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43879484
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126035352
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 124535353
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 124631557
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 3943872
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 43879471
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880767
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126034996
N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126189913
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5427428
tert-butyl 2-[4-[(Z)-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124535267
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126122771

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 124596762) is 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is Cc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)CN(c3ccc(Br)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The InChIKey is BBLARNSVGZICQK-APTWKGOFSA-N. The full InChI is InChI=1S/C31H29BrN4O5S/c1-22-3-11-26(12-4-22)34-31(38)21-41-28-15-7-24(8-16-28)19-33-35-30(37)20-36(27-13-9-25(32)10-14-27)42(39,40)29-17-5-23(2)6-18-29/h3-19H,20-21H2,1-2H3,(H,34,38)(H,35,37)/b33-19-.
What are the key properties of 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 649.57 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 124596762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).