(2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid

C36H35BrClN3O4S — CID 11445511

IUPAC(2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCCCCCc1ccc(-c2c(Br)c(-c3ccc(Cl)cc3)nn2-c2ccc(S(=O)(=O)N(C)[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C36H35BrClN3O4S/c1-3-4-6-9-25-12-14-28(15-13-25)35-33(37)34(27-16-18-29(38)19-17-27)39-41(35)30-20-22-31(23-21-30)46(44,45)40(2)32(36(42)43)24-26-10-7-5-8-11-26/h5,7-8,10-23,32H,3-4,6,9,24H2,1-2H3,(H,42,43)/t32-/m0/s1
InChIKeyVOZAWPQEXAOGTQ-YTTGMZPUSA-N
MW721.12 g/mol
LogP8.67
Rot. Bonds13

About (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid

(2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (PubChem CID 11445511) has the molecular formula C36H35BrClN3O4S and a molecular weight of 721.12 g/mol. Its IUPAC name is (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
PubChem CID11445511
Molecular FormulaC36H35BrClN3O4S
Molecular Weight721.12 g/mol
Exact Mass719.12
IUPAC Name(2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCCCCCc1ccc(-c2c(Br)c(-c3ccc(Cl)cc3)nn2-c2ccc(S(=O)(=O)N(C)[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C36H35BrClN3O4S/c1-3-4-6-9-25-12-14-28(15-13-25)35-33(37)34(27-16-18-29(38)19-17-27)39-41(35)30-20-22-31(23-21-30)46(44,45)40(2)32(36(42)43)24-26-10-7-5-8-11-26/h5,7-8,10-23,32H,3-4,6,9,24H2,1-2H3,(H,42,43)/t32-/m0/s1
InChIKeyVOZAWPQEXAOGTQ-YTTGMZPUSA-N
XLogP8.67
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.12
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (CID 11445511) is (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is CCCCCc1ccc(-c2c(Br)c(-c3ccc(Cl)cc3)nn2-c2ccc(S(=O)(=O)N(C)[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The InChIKey is VOZAWPQEXAOGTQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H35BrClN3O4S/c1-3-4-6-9-25-12-14-28(15-13-25)35-33(37)34(27-16-18-29(38)19-17-27)39-41(35)30-20-22-31(23-21-30)46(44,45)40(2)32(36(42)43)24-26-10-7-5-8-11-26/h5,7-8,10-23,32H,3-4,6,9,24H2,1-2H3,(H,42,43)/t32-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
(2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid has a molecular weight of 721.12 g/mol, XLogP of 8.67, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-bromo-3-(4-chlorophenyl)-5-(4-pentylphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 11445511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).