(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide

C30H35Cl2N3O7S — CID 125067063

IUPAC(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H35Cl2N3O7S/c1-6-26(30(37)33-3)34(18-20-8-14-24(31)25(32)16-20)29(36)19-35(21-9-11-22(12-10-21)42-7-2)43(38,39)23-13-15-27(40-4)28(17-23)41-5/h8-17,26H,6-7,18-19H2,1-5H3,(H,33,37)/t26-/m1/s1
InChIKeyXLWFXONDPWDBIJ-AREMUKBSSA-N
MW652.60 g/mol
LogP5.16
Rot. Bonds14

About (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide

(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 125067063) has the molecular formula C30H35Cl2N3O7S and a molecular weight of 652.60 g/mol. Its IUPAC name is (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide
PubChem CID125067063
Molecular FormulaC30H35Cl2N3O7S
Molecular Weight652.60 g/mol
Exact Mass651.16
IUPAC Name(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H35Cl2N3O7S/c1-6-26(30(37)33-3)34(18-20-8-14-24(31)25(32)16-20)29(36)19-35(21-9-11-22(12-10-21)42-7-2)43(38,39)23-13-15-27(40-4)28(17-23)41-5/h8-17,26H,6-7,18-19H2,1-5H3,(H,33,37)/t26-/m1/s1
InChIKeyXLWFXONDPWDBIJ-AREMUKBSSA-N
XLogP5.16
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132687378
N-butan-2-yl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132759204
N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]butanamide
CID 132758243
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylbutanamide
CID 132693895
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132695573
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045391
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132698422
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 125066423
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132645785
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100607947
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132756576
2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132647378

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide?
The IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide (CID 125067063) is (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide?
The canonical SMILES for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide?
The InChIKey is XLWFXONDPWDBIJ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H35Cl2N3O7S/c1-6-26(30(37)33-3)34(18-20-8-14-24(31)25(32)16-20)29(36)19-35(21-9-11-22(12-10-21)42-7-2)43(38,39)23-13-15-27(40-4)28(17-23)41-5/h8-17,26H,6-7,18-19H2,1-5H3,(H,33,37)/t26-/m1/s1.
What are the key properties of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide?
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide has a molecular weight of 652.60 g/mol, XLogP of 5.16, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 125067063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).