2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide

C29H34ClN3O7S — CID 132695573

IUPAC2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H34ClN3O7S/c1-6-25(29(35)31-2)32(18-20-8-7-9-23(16-20)38-3)28(34)19-33(22-12-10-21(30)11-13-22)41(36,37)24-14-15-26(39-4)27(17-24)40-5/h7-17,25H,6,18-19H2,1-5H3,(H,31,35)
InChIKeyFKTMTDXDYNZOTH-UHFFFAOYSA-N
MW604.13 g/mol
LogP4.11
Rot. Bonds13

About 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide

2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132695573) has the molecular formula C29H34ClN3O7S and a molecular weight of 604.13 g/mol. Its IUPAC name is 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132695573
Molecular FormulaC29H34ClN3O7S
Molecular Weight604.13 g/mol
Exact Mass603.18
IUPAC Name2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H34ClN3O7S/c1-6-25(29(35)31-2)32(18-20-8-7-9-23(16-20)38-3)28(34)19-33(22-12-10-21(30)11-13-22)41(36,37)24-14-15-26(39-4)27(17-24)40-5/h7-17,25H,6,18-19H2,1-5H3,(H,31,35)
InChIKeyFKTMTDXDYNZOTH-UHFFFAOYSA-N
XLogP4.11
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.13
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132689472
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylbutanamide
CID 132693895
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100607947
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132689399
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132693838
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132634531
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132693889
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132753058
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132686111
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 125066456
N-tert-butyl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198086
(2R)-2-[benzyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100731339

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide (CID 132695573) is 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is FKTMTDXDYNZOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O7S/c1-6-25(29(35)31-2)32(18-20-8-7-9-23(16-20)38-3)28(34)19-33(22-12-10-21(30)11-13-22)41(36,37)24-14-15-26(39-4)27(17-24)40-5/h7-17,25H,6,18-19H2,1-5H3,(H,31,35).
What are the key properties of 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 604.13 g/mol, XLogP of 4.11, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132695573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).