2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide

C29H34BrN3O7S — CID 132643216

IUPAC2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H34BrN3O7S/c1-6-40-24-12-10-23(11-13-24)33(41(36,37)25-14-15-26(38-4)27(17-25)39-5)19-28(34)32(20(2)29(35)31-3)18-21-8-7-9-22(30)16-21/h7-17,20H,6,18-19H2,1-5H3,(H,31,35)
InChIKeyBWIKFTGNNKGIJR-UHFFFAOYSA-N
MW648.58 g/mol
LogP4.22
Rot. Bonds13

About 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide

2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132643216) has the molecular formula C29H34BrN3O7S and a molecular weight of 648.58 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide
PubChem CID132643216
Molecular FormulaC29H34BrN3O7S
Molecular Weight648.58 g/mol
Exact Mass647.13
IUPAC Name2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H34BrN3O7S/c1-6-40-24-12-10-23(11-13-24)33(41(36,37)25-14-15-26(38-4)27(17-25)39-5)19-28(34)32(20(2)29(35)31-3)18-21-8-7-9-22(30)16-21/h7-17,20H,6,18-19H2,1-5H3,(H,31,35)
InChIKeyBWIKFTGNNKGIJR-UHFFFAOYSA-N
XLogP4.22
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132644636
2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132643217
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562458
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 125066423
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 125066219
(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100638099
2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132642921
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100636864
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125108020
2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-ethylpropanamide
CID 132641707
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132695080
2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132645116

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide (CID 132643216) is 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is BWIKFTGNNKGIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3O7S/c1-6-40-24-12-10-23(11-13-24)33(41(36,37)25-14-15-26(38-4)27(17-25)39-5)19-28(34)32(20(2)29(35)31-3)18-21-8-7-9-22(30)16-21/h7-17,20H,6,18-19H2,1-5H3,(H,31,35).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide?
2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 648.58 g/mol, XLogP of 4.22, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132643216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).