4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide

C25H25Cl2N3O3S — CID 92644386

IUPAC4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
SMILESC/C(CCc1ccccc1)=N/NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C25H25Cl2N3O3S/c1-18(11-12-19-7-4-3-5-8-19)28-29-25(31)21-15-13-20(14-16-21)17-30(34(2,32)33)23-10-6-9-22(26)24(23)27/h3-10,13-16H,11-12,17H2,1-2H3,(H,29,31)/b28-18-
InChIKeyDWEJTFFHCZDYLL-VEILYXNESA-N
MW518.47 g/mol
LogP5.70
Rot. Bonds9

About 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide

4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide (PubChem CID 92644386) has the molecular formula C25H25Cl2N3O3S and a molecular weight of 518.47 g/mol. Its IUPAC name is 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
PubChem CID92644386
Molecular FormulaC25H25Cl2N3O3S
Molecular Weight518.47 g/mol
Exact Mass517.10
IUPAC Name4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
SMILESC/C(CCc1ccccc1)=N/NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C25H25Cl2N3O3S/c1-18(11-12-19-7-4-3-5-8-19)28-29-25(31)21-15-13-20(14-16-21)17-30(34(2,32)33)23-10-6-9-22(26)24(23)27/h3-10,13-16H,11-12,17H2,1-2H3,(H,29,31)/b28-18-
InChIKeyDWEJTFFHCZDYLL-VEILYXNESA-N
XLogP5.70
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 55.70
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

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
CID 98050753
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(4-phenylbutan-2-ylideneamino)benzamide
CID 3828945
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 98050757
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide
CID 92644406
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]benzamide
CID 92644401
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 98094037
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]benzamide
CID 5442791
4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide
CID 7563691
N-[1-(4-acetamidophenyl)ethylideneamino]-2-[benzyl(methylsulfonyl)amino]benzamide
CID 1278302
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
CID 43909157
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 27868265
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide
CID 46919896

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide?
The IUPAC name of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide (CID 92644386) is 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide.
What is the SMILES notation for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide?
The canonical SMILES for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide is C/C(CCc1ccccc1)=N/NC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide?
The InChIKey is DWEJTFFHCZDYLL-VEILYXNESA-N. The full InChI is InChI=1S/C25H25Cl2N3O3S/c1-18(11-12-19-7-4-3-5-8-19)28-29-25(31)21-15-13-20(14-16-21)17-30(34(2,32)33)23-10-6-9-22(26)24(23)27/h3-10,13-16H,11-12,17H2,1-2H3,(H,29,31)/b28-18-.
What are the key properties of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide?
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide has a molecular weight of 518.47 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide is sourced from PubChem (CID 92644386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).