2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide

C30H34Cl3N3O4S — CID 132642143

IUPAC2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H34Cl3N3O4S/c1-6-26(29(38)34-30(3,4)5)35(18-23-24(32)13-10-14-25(23)33)28(37)19-36(27-16-15-21(31)17-20(27)2)41(39,40)22-11-8-7-9-12-22/h7-17,26H,6,18-19H2,1-5H3,(H,34,38)
InChIKeyHXOBEKICYFAEOW-UHFFFAOYSA-N
MW639.05 g/mol
LogP6.87
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132642143) has the molecular formula C30H34Cl3N3O4S and a molecular weight of 639.05 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132642143
Molecular FormulaC30H34Cl3N3O4S
Molecular Weight639.05 g/mol
Exact Mass637.13
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H34Cl3N3O4S/c1-6-26(29(38)34-30(3,4)5)35(18-23-24(32)13-10-14-25(23)33)28(37)19-36(27-16-15-21(31)17-20(27)2)41(39,40)22-11-8-7-9-12-22/h7-17,26H,6,18-19H2,1-5H3,(H,34,38)
InChIKeyHXOBEKICYFAEOW-UHFFFAOYSA-N
XLogP6.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.05
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132746877
N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 132753713
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132639019
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193915
(2S)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100598522
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132753718
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-tert-butylbutanamide
CID 132748265
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132625692
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100736336
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132643454
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564911
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132754812

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide (CID 132642143) is 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is HXOBEKICYFAEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl3N3O4S/c1-6-26(29(38)34-30(3,4)5)35(18-23-24(32)13-10-14-25(23)33)28(37)19-36(27-16-15-21(31)17-20(27)2)41(39,40)22-11-8-7-9-12-22/h7-17,26H,6,18-19H2,1-5H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 639.05 g/mol, XLogP of 6.87, 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)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132642143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).