2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide

C26H29N3O4S — CID 4605307

IUPAC2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide
SMILESCc1ccc(N(CC(=O)NN=Cc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C26H29N3O4S/c1-19(2)33-24-14-11-22(12-15-24)17-27-28-26(30)18-29(23-13-10-20(3)21(4)16-23)34(31,32)25-8-6-5-7-9-25/h5-17,19H,18H2,1-4H3,(H,28,30)
InChIKeyWQJPTVBAGWVJCF-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.44
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide (PubChem CID 4605307) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide
PubChem CID4605307
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide
SMILESCc1ccc(N(CC(=O)NN=Cc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C26H29N3O4S/c1-19(2)33-24-14-11-22(12-15-24)17-27-28-26(30)18-29(23-13-10-20(3)21(4)16-23)34(31,32)25-8-6-5-7-9-25/h5-17,19H,18H2,1-4H3,(H,28,30)
InChIKeyWQJPTVBAGWVJCF-UHFFFAOYSA-N
XLogP4.44
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.44
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'}

Analyze 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)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

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 126129272
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 124535353
N-[(Z)-benzylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126135336
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126125543
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 94838403
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 126130077
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126145902
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 2250542
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2250014
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126032264
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide
CID 124542800
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(E)-(2-pentoxyphenyl)methylideneamino]acetamide
CID 56697723

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide (CID 4605307) is 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide is Cc1ccc(N(CC(=O)NN=Cc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)cc1C.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide?
The InChIKey is WQJPTVBAGWVJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-19(2)33-24-14-11-22(12-15-24)17-27-28-26(30)18-29(23-13-10-20(3)21(4)16-23)34(31,32)25-8-6-5-7-9-25/h5-17,19H,18H2,1-4H3,(H,28,30).
What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide has a molecular weight of 479.60 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4605307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).