4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide

C25H26ClN3O3S — CID 92644406

IUPAC4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide
SMILESCC/C(C)=N\NC(=O)c1ccc(CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26ClN3O3S/c1-4-18(2)27-28-25(30)21-15-13-20(14-16-21)17-29(24-12-8-11-23(26)19(24)3)33(31,32)22-9-6-5-7-10-22/h5-16H,4,17H2,1-3H3,(H,28,30)/b27-18-
InChIKeyQTSMJCPQEPBXIJ-IMRQLAEWSA-N
MW484.02 g/mol
LogP5.56
Rot. Bonds8

About 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide

4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide (PubChem CID 92644406) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide
PubChem CID92644406
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide
SMILESCC/C(C)=N\NC(=O)c1ccc(CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26ClN3O3S/c1-4-18(2)27-28-25(30)21-15-13-20(14-16-21)17-29(24-12-8-11-23(26)19(24)3)33(31,32)22-9-6-5-7-10-22/h5-16H,4,17H2,1-3H3,(H,28,30)/b27-18-
InChIKeyQTSMJCPQEPBXIJ-IMRQLAEWSA-N
XLogP5.56
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 98093167
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide
CID 98056565
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 98056542
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 98056557
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 92644386
N,N-dibenzyl-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43891702
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639531
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide
CID 132638891
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132690018
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(2R)-butan-2-yl]acetamide
CID 7448271
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 92676647
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125059563

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide (CID 92644406) is 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide is CC/C(C)=N\NC(=O)c1ccc(CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide?
The InChIKey is QTSMJCPQEPBXIJ-IMRQLAEWSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-4-18(2)27-28-25(30)21-15-13-20(14-16-21)17-29(24-12-8-11-23(26)19(24)3)33(31,32)22-9-6-5-7-10-22/h5-16H,4,17H2,1-3H3,(H,28,30)/b27-18-.
What are the key properties of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide?
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide has a molecular weight of 484.02 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide is sourced from PubChem (CID 92644406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).