(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

C25H33Cl2N3O6S — CID 100592369

IUPAC(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O6S/c1-6-12-28-25(32)21(7-2)29(15-17-8-10-19(26)20(27)13-17)24(31)16-30(37(5,33)34)22-11-9-18(35-3)14-23(22)36-4/h8-11,13-14,21H,6-7,12,15-16H2,1-5H3,(H,28,32)/t21-/m0/s1
InChIKeyRJHSJCXZQOFWDR-NRFANRHFSA-N
MW574.53 g/mol
LogP4.11
Rot. Bonds13

About (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100592369) has the molecular formula C25H33Cl2N3O6S and a molecular weight of 574.53 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID100592369
Molecular FormulaC25H33Cl2N3O6S
Molecular Weight574.53 g/mol
Exact Mass573.15
IUPAC Name(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O6S/c1-6-12-28-25(32)21(7-2)29(15-17-8-10-19(26)20(27)13-17)24(31)16-30(37(5,33)34)22-11-9-18(35-3)14-23(22)36-4/h8-11,13-14,21H,6-7,12,15-16H2,1-5H3,(H,28,32)/t21-/m0/s1
InChIKeyRJHSJCXZQOFWDR-NRFANRHFSA-N
XLogP4.11
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132744508
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100578190
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132689630
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100729078
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100590986
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 132693949
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592147
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100606974
(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100592741
(2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100608506
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066973
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132680710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 100592369) is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is RJHSJCXZQOFWDR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33Cl2N3O6S/c1-6-12-28-25(32)21(7-2)29(15-17-8-10-19(26)20(27)13-17)24(31)16-30(37(5,33)34)22-11-9-18(35-3)14-23(22)36-4/h8-11,13-14,21H,6-7,12,15-16H2,1-5H3,(H,28,32)/t21-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 574.53 g/mol, XLogP of 4.11, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100592369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).