(2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid

C32H28BrN3O5S — CID 69290331

IUPAC(2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cc(-c3ccc(Br)cc3)n(-c3ccc(S(=O)(=O)N(C)[C@@H](Cc4ccccc4)C(=O)O)cc3)n2)cc1
InChIInChI=1S/C32H28BrN3O5S/c1-35(31(32(37)38)20-22-6-4-3-5-7-22)42(39,40)28-18-14-26(15-19-28)36-30(24-8-12-25(33)13-9-24)21-29(34-36)23-10-16-27(41-2)17-11-23/h3-19,21,31H,20H2,1-2H3,(H,37,38)/t31-/m0/s1
InChIKeyXJACIPWRBQLUQI-HKBQPEDESA-N
MW646.56 g/mol
LogP6.29
Rot. Bonds10

About (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid

(2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (PubChem CID 69290331) has the molecular formula C32H28BrN3O5S and a molecular weight of 646.56 g/mol. Its IUPAC name is (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
PubChem CID69290331
Molecular FormulaC32H28BrN3O5S
Molecular Weight646.56 g/mol
Exact Mass645.09
IUPAC Name(2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cc(-c3ccc(Br)cc3)n(-c3ccc(S(=O)(=O)N(C)[C@@H](Cc4ccccc4)C(=O)O)cc3)n2)cc1
InChIInChI=1S/C32H28BrN3O5S/c1-35(31(32(37)38)20-22-6-4-3-5-7-22)42(39,40)28-18-14-26(15-19-28)36-30(24-8-12-25(33)13-9-24)21-29(34-36)23-10-16-27(41-2)17-11-23/h3-19,21,31H,20H2,1-2H3,(H,37,38)/t31-/m0/s1
InChIKeyXJACIPWRBQLUQI-HKBQPEDESA-N
XLogP6.29
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.56
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[3-(4-chlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-5-phenylpentanoic acid
CID 174488249
2-[methyl(naphthalen-2-ylsulfonyl)amino]-3-phenylpropanoic acid
CID 19703222
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
(2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
CID 11181250
2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid
CID 133241622
3-(3-bromophenyl)-5-(4-methoxyphenyl)-1-phenylpyrazole
CID 71713430
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
5-(4-methoxyphenyl)-N-methyl-1-phenyl-N-propan-2-ylpyrazole-3-carboxamide
CID 166208629
5-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazole-3-carbohydrazide
CID 166610813
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid
CID 125045134
1-(4-methoxyphenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
CID 91872022
(2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
CID 58630668

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (CID 69290331) is (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is COc1ccc(-c2cc(-c3ccc(Br)cc3)n(-c3ccc(S(=O)(=O)N(C)[C@@H](Cc4ccccc4)C(=O)O)cc3)n2)cc1.
What is the InChIKey of (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The InChIKey is XJACIPWRBQLUQI-HKBQPEDESA-N. The full InChI is InChI=1S/C32H28BrN3O5S/c1-35(31(32(37)38)20-22-6-4-3-5-7-22)42(39,40)28-18-14-26(15-19-28)36-30(24-8-12-25(33)13-9-24)21-29(34-36)23-10-16-27(41-2)17-11-23/h3-19,21,31H,20H2,1-2H3,(H,37,38)/t31-/m0/s1.
What are the key properties of (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
(2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid has a molecular weight of 646.56 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 69290331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).