2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide

C25H27ClN2O3S — CID 100793562

IUPAC2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(C)c(C)c2)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H27ClN2O3S/c1-18-8-12-24(13-9-18)32(30,31)28(16-21-6-5-7-22(26)15-21)17-25(29)27(4)23-11-10-19(2)20(3)14-23/h5-15H,16-17H2,1-4H3
InChIKeyBYYIMSLETKOWLA-UHFFFAOYSA-N
MW471.02 g/mol
LogP5.12
Rot. Bonds7

About 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide

2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide (PubChem CID 100793562) has the molecular formula C25H27ClN2O3S and a molecular weight of 471.02 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide
PubChem CID100793562
Molecular FormulaC25H27ClN2O3S
Molecular Weight471.02 g/mol
Exact Mass470.14
IUPAC Name2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(C)c(C)c2)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H27ClN2O3S/c1-18-8-12-24(13-9-18)32(30,31)28(16-21-6-5-7-22(26)15-21)17-25(29)27(4)23-11-10-19(2)20(3)14-23/h5-15H,16-17H2,1-4H3
InChIKeyBYYIMSLETKOWLA-UHFFFAOYSA-N
XLogP5.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.02
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide
CID 100790216
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylphenyl)acetamide
CID 23824740
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide
CID 100791896
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100610879
2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-methyl-N-phenylacetamide
CID 100793374
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100702271
N-(5-chloro-2-methylphenyl)-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069224
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198282
N-[(3-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 3636771
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 126068242
N-[(3-chlorophenyl)methyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 3887779
N-(3,4-dimethylphenyl)-N-methyl-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 100795039

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide (CID 100793562) is 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(C)c(C)c2)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide?
The InChIKey is BYYIMSLETKOWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3S/c1-18-8-12-24(13-9-18)32(30,31)28(16-21-6-5-7-22(26)15-21)17-25(29)27(4)23-11-10-19(2)20(3)14-23/h5-15H,16-17H2,1-4H3.
What are the key properties of 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide?
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide has a molecular weight of 471.02 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3,4-dimethylphenyl)-N-methylacetamide is sourced from PubChem (CID 100793562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).