2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide

C23H29Cl2N3O4S — CID 132682236

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C23H29Cl2N3O4S/c1-6-20(23(30)26-4)27(13-17-9-10-18(24)19(25)12-17)22(29)14-28(33(5,31)32)21-11-15(2)7-8-16(21)3/h7-12,20H,6,13-14H2,1-5H3,(H,26,30)
InChIKeyNVDMEJRNYFJYFW-UHFFFAOYSA-N
MW514.48 g/mol
LogP3.93
Rot. Bonds9

About 2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide

2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 132682236) has the molecular formula C23H29Cl2N3O4S and a molecular weight of 514.48 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
PubChem CID132682236
Molecular FormulaC23H29Cl2N3O4S
Molecular Weight514.48 g/mol
Exact Mass513.13
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C23H29Cl2N3O4S/c1-6-20(23(30)26-4)27(13-17-9-10-18(24)19(25)12-17)22(29)14-28(33(5,31)32)21-11-15(2)7-8-16(21)3/h7-12,20H,6,13-14H2,1-5H3,(H,26,30)
InChIKeyNVDMEJRNYFJYFW-UHFFFAOYSA-N
XLogP3.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132740262
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100728742
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132690413
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132689630
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132684505
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125091634
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132690131
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100701632
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132681205
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132686778
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132633490
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592063

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide (CID 132682236) is 2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The InChIKey is NVDMEJRNYFJYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O4S/c1-6-20(23(30)26-4)27(13-17-9-10-18(24)19(25)12-17)22(29)14-28(33(5,31)32)21-11-15(2)7-8-16(21)3/h7-12,20H,6,13-14H2,1-5H3,(H,26,30).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide has a molecular weight of 514.48 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132682236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).