2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide

C29H32Cl3N3O7S — CID 132698630

IUPAC2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H32Cl3N3O7S/c1-6-23(29(37)33-2)34(16-20-21(31)8-7-9-22(20)32)28(36)17-35(24-14-18(30)10-12-25(24)40-3)43(38,39)19-11-13-26(41-4)27(15-19)42-5/h7-15,23H,6,16-17H2,1-5H3,(H,33,37)
InChIKeyNQELPDZOGGANEG-UHFFFAOYSA-N
MW673.02 g/mol
LogP5.42
Rot. Bonds13

About 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide

2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132698630) has the molecular formula C29H32Cl3N3O7S and a molecular weight of 673.02 g/mol. Its IUPAC name is 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
PubChem CID132698630
Molecular FormulaC29H32Cl3N3O7S
Molecular Weight673.02 g/mol
Exact Mass671.10
IUPAC Name2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H32Cl3N3O7S/c1-6-23(29(37)33-2)34(16-20-21(31)8-7-9-22(20)32)28(36)17-35(24-14-18(30)10-12-25(24)40-3)43(38,39)19-11-13-26(41-4)27(15-19)42-5/h7-15,23H,6,16-17H2,1-5H3,(H,33,37)
InChIKeyNQELPDZOGGANEG-UHFFFAOYSA-N
XLogP5.42
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.02
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132698386
(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100695436
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132697195
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132698699
(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059808
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]butanamide
CID 100585696
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100738303
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132698212
(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100553054
(2S)-2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100730306
2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132682479
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125091633

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide (CID 132698630) is 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is NQELPDZOGGANEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O7S/c1-6-23(29(37)33-2)34(16-20-21(31)8-7-9-22(20)32)28(36)17-35(24-14-18(30)10-12-25(24)40-3)43(38,39)19-11-13-26(41-4)27(15-19)42-5/h7-15,23H,6,16-17H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 673.02 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132698630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).