2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C32H32N4O5S — CID 124535353

IUPAC2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)CN(c3ccc(C)c(C)c3)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H32N4O5S/c1-23-9-14-27(15-10-23)34-32(38)22-41-29-17-12-26(13-18-29)20-33-35-31(37)21-36(28-16-11-24(2)25(3)19-28)42(39,40)30-7-5-4-6-8-30/h4-20H,21-22H2,1-3H3,(H,34,38)(H,35,37)/b33-20-
InChIKeyJAEJRNWNOURRSL-UCMJSZAQSA-N
MW584.70 g/mol
LogP4.97
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 124535353) has the molecular formula C32H32N4O5S and a molecular weight of 584.70 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
PubChem CID124535353
Molecular FormulaC32H32N4O5S
Molecular Weight584.70 g/mol
Exact Mass584.21
IUPAC Name2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)CN(c3ccc(C)c(C)c3)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H32N4O5S/c1-23-9-14-27(15-10-23)34-32(38)22-41-29-17-12-26(13-18-29)20-33-35-31(37)21-36(28-16-11-24(2)25(3)19-28)42(39,40)30-7-5-4-6-8-30/h4-20H,21-22H2,1-3H3,(H,34,38)(H,35,37)/b33-20-
InChIKeyJAEJRNWNOURRSL-UCMJSZAQSA-N
XLogP4.97
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.97
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'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126035352
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 124596762
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 3943872
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 4605307
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880767
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetamide
CID 3577865
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126034996
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 124631557
N-[(Z)-benzylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126135336
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide
CID 124535450
tert-butyl 2-[4-[(Z)-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124535267
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-phenylacetamide
CID 51345395

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 124535353) is 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is Cc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)CN(c3ccc(C)c(C)c3)S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The InChIKey is JAEJRNWNOURRSL-UCMJSZAQSA-N. The full InChI is InChI=1S/C32H32N4O5S/c1-23-9-14-27(15-10-23)34-32(38)22-41-29-17-12-26(13-18-29)20-33-35-31(37)21-36(28-16-11-24(2)25(3)19-28)42(39,40)30-7-5-4-6-8-30/h4-20H,21-22H2,1-3H3,(H,34,38)(H,35,37)/b33-20-.
What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 584.70 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 124535353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).