2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide

C29H34BrN3O6S — CID 132697713

IUPAC2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C29H34BrN3O6S/c1-6-26(29(35)31-3)32(18-21-9-13-23(38-4)14-10-21)28(34)19-33(22-11-7-20(2)8-12-22)40(36,37)24-15-16-27(39-5)25(30)17-24/h7-17,26H,6,18-19H2,1-5H3,(H,31,35)
InChIKeyZNOFFLMWICVJSX-UHFFFAOYSA-N
MW632.58 g/mol
LogP4.52
Rot. Bonds12

About 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide

2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132697713) has the molecular formula C29H34BrN3O6S and a molecular weight of 632.58 g/mol. Its IUPAC name is 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132697713
Molecular FormulaC29H34BrN3O6S
Molecular Weight632.58 g/mol
Exact Mass631.14
IUPAC Name2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C29H34BrN3O6S/c1-6-26(29(35)31-3)32(18-21-9-13-23(38-4)14-10-21)28(34)19-33(22-11-7-20(2)8-12-22)40(36,37)24-15-16-27(39-5)25(30)17-24/h7-17,26H,6,18-19H2,1-5H3,(H,31,35)
InChIKeyZNOFFLMWICVJSX-UHFFFAOYSA-N
XLogP4.52
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100618468
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132698228
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132685903
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132758035
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125082425
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132698263
(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573821
(2S)-2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 100539608
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132698230
2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylbutanamide
CID 132696712
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132689401
2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132683531

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide (CID 132697713) is 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is ZNOFFLMWICVJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3O6S/c1-6-26(29(35)31-3)32(18-21-9-13-23(38-4)14-10-21)28(34)19-33(22-11-7-20(2)8-12-22)40(36,37)24-15-16-27(39-5)25(30)17-24/h7-17,26H,6,18-19H2,1-5H3,(H,31,35).
What are the key properties of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 632.58 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132697713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).