2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide

C31H37Cl2N3O4S — CID 132639019

IUPAC2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H37Cl2N3O4S/c1-7-28(30(38)34-31(4,5)6)35(19-25-26(32)14-11-15-27(25)33)29(37)20-36(23-17-16-21(2)22(3)18-23)41(39,40)24-12-9-8-10-13-24/h8-18,28H,7,19-20H2,1-6H3,(H,34,38)
InChIKeyZIYDUSWZCBYQFY-UHFFFAOYSA-N
MW618.63 g/mol
LogP6.53
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132639019) has the molecular formula C31H37Cl2N3O4S and a molecular weight of 618.63 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132639019
Molecular FormulaC31H37Cl2N3O4S
Molecular Weight618.63 g/mol
Exact Mass617.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H37Cl2N3O4S/c1-7-28(30(38)34-31(4,5)6)35(19-25-26(32)14-11-15-27(25)33)29(37)20-36(23-17-16-21(2)22(3)18-23)41(39,40)24-12-9-8-10-13-24/h8-18,28H,7,19-20H2,1-6H3,(H,34,38)
InChIKeyZIYDUSWZCBYQFY-UHFFFAOYSA-N
XLogP6.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.63
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132641235
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132746903
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132692418
N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132643873
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193936
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132642143
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100597629
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132645329
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132631990
N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132645637
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125097293
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132757658

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide (CID 132639019) is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]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(C)c(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is ZIYDUSWZCBYQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4S/c1-7-28(30(38)34-31(4,5)6)35(19-25-26(32)14-11-15-27(25)33)29(37)20-36(23-17-16-21(2)22(3)18-23)41(39,40)24-12-9-8-10-13-24/h8-18,28H,7,19-20H2,1-6H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 618.63 g/mol, XLogP of 6.53, 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]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132639019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).