2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

C31H38ClN3O4S — CID 132746545

IUPAC2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-6-29(31(37)33-22(2)3)34(19-18-25-10-8-7-9-11-25)30(36)21-35(27-15-12-23(4)24(5)20-27)40(38,39)28-16-13-26(32)14-17-28/h7-17,20,22,29H,6,18-19,21H2,1-5H3,(H,33,37)
InChIKeyVEPHRVZOUQGEIX-UHFFFAOYSA-N
MW584.18 g/mol
LogP5.53
Rot. Bonds12

About 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (PubChem CID 132746545) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
PubChem CID132746545
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC Name2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-6-29(31(37)33-22(2)3)34(19-18-25-10-8-7-9-11-25)30(36)21-35(27-15-12-23(4)24(5)20-27)40(38,39)28-16-13-26(32)14-17-28/h7-17,20,22,29H,6,18-19,21H2,1-5H3,(H,33,37)
InChIKeyVEPHRVZOUQGEIX-UHFFFAOYSA-N
XLogP5.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125070379
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125070380
2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132691203
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132743153
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132746593
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627594
2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132690277
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132747190
2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132734872
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632562
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602095
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132748173

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (CID 132746545) is 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The InChIKey is VEPHRVZOUQGEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-6-29(31(37)33-22(2)3)34(19-18-25-10-8-7-9-11-25)30(36)21-35(27-15-12-23(4)24(5)20-27)40(38,39)28-16-13-26(32)14-17-28/h7-17,20,22,29H,6,18-19,21H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide has a molecular weight of 584.18 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132746545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).