2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide

C26H27BrClN3O5S — CID 132637155

IUPAC2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H27BrClN3O5S/c1-18(26(33)29-2)30(16-19-4-6-20(27)7-5-19)25(32)17-31(22-10-8-21(28)9-11-22)37(34,35)24-14-12-23(36-3)13-15-24/h4-15,18H,16-17H2,1-3H3,(H,29,33)
InChIKeyJPEWGBVKMZEDSA-UHFFFAOYSA-N
MW608.94 g/mol
LogP4.47
Rot. Bonds10

About 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide

2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132637155) has the molecular formula C26H27BrClN3O5S and a molecular weight of 608.94 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID132637155
Molecular FormulaC26H27BrClN3O5S
Molecular Weight608.94 g/mol
Exact Mass607.05
IUPAC Name2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H27BrClN3O5S/c1-18(26(33)29-2)30(16-19-4-6-20(27)7-5-19)25(32)17-31(22-10-8-21(28)9-11-22)37(34,35)24-14-12-23(36-3)13-15-24/h4-15,18H,16-17H2,1-3H3,(H,29,33)
InChIKeyJPEWGBVKMZEDSA-UHFFFAOYSA-N
XLogP4.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.94
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132633425
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 125067049
2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146259
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125109387
2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132683518
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132683610
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-methylpropanamide
CID 100650642
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526193
2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132684840
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100627417
2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194985
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132626552

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 132637155) is 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is JPEWGBVKMZEDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClN3O5S/c1-18(26(33)29-2)30(16-19-4-6-20(27)7-5-19)25(32)17-31(22-10-8-21(28)9-11-22)37(34,35)24-14-12-23(36-3)13-15-24/h4-15,18H,16-17H2,1-3H3,(H,29,33).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 608.94 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132637155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).