2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide

C31H38ClN3O4S — CID 132746903

IUPAC2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H38ClN3O4S/c1-7-28(30(37)33-31(4,5)6)34(20-24-13-11-12-16-27(24)32)29(36)21-35(25-18-17-22(2)23(3)19-25)40(38,39)26-14-9-8-10-15-26/h8-19,28H,7,20-21H2,1-6H3,(H,33,37)
InChIKeyNIOGZFZARUEAGS-UHFFFAOYSA-N
MW584.18 g/mol
LogP5.87
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132746903) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132746903
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H38ClN3O4S/c1-7-28(30(37)33-31(4,5)6)34(20-24-13-11-12-16-27(24)32)29(36)21-35(25-18-17-22(2)23(3)19-25)40(38,39)26-14-9-8-10-15-26/h8-19,28H,7,20-21H2,1-6H3,(H,33,37)
InChIKeyNIOGZFZARUEAGS-UHFFFAOYSA-N
XLogP5.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132639019
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132748460
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132754823
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132749892
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132755992
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132641235
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125107849
(2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100565350
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132756823
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132631990
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]butanamide
CID 100692891
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]butanamide
CID 125092795

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide (CID 132746903) is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is NIOGZFZARUEAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-7-28(30(37)33-31(4,5)6)34(20-24-13-11-12-16-27(24)32)29(36)21-35(25-18-17-22(2)23(3)19-25)40(38,39)26-14-9-8-10-15-26/h8-19,28H,7,20-21H2,1-6H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 584.18 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132746903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).