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

C31H25BrClN3O4S — CID 11319754

IUPAC(2S)-2-[[4-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCN([C@@H](Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)cc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H25BrClN3O4S/c1-35(30(31(37)38)19-21-5-3-2-4-6-21)41(39,40)27-17-15-26(16-18-27)36-29(23-7-11-24(32)12-8-23)20-28(34-36)22-9-13-25(33)14-10-22/h2-18,20,30H,19H2,1H3,(H,37,38)/t30-/m0/s1
InChIKeyZVLZDZWNWRJEPT-PMERELPUSA-N
MW650.98 g/mol
LogP6.94
Rot. Bonds9

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

(2S)-2-[[4-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (PubChem CID 11319754) has the molecular formula C31H25BrClN3O4S and a molecular weight of 650.98 g/mol. Its IUPAC name is (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
PubChem CID11319754
Molecular FormulaC31H25BrClN3O4S
Molecular Weight650.98 g/mol
Exact Mass649.04
IUPAC Name(2S)-2-[[4-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCN([C@@H](Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)cc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H25BrClN3O4S/c1-35(30(31(37)38)19-21-5-3-2-4-6-21)41(39,40)27-17-15-26(16-18-27)36-29(23-7-11-24(32)12-8-23)20-28(34-36)22-9-13-25(33)14-10-22/h2-18,20,30H,19H2,1H3,(H,37,38)/t30-/m0/s1
InChIKeyZVLZDZWNWRJEPT-PMERELPUSA-N
XLogP6.94
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.98
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (CID 11319754) is (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is CN([C@@H](Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)cc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The InChIKey is ZVLZDZWNWRJEPT-PMERELPUSA-N. The full InChI is InChI=1S/C31H25BrClN3O4S/c1-35(30(31(37)38)19-21-5-3-2-4-6-21)41(39,40)27-17-15-26(16-18-27)36-29(23-7-11-24(32)12-8-23)20-28(34-36)22-9-13-25(33)14-10-22/h2-18,20,30H,19H2,1H3,(H,37,38)/t30-/m0/s1.
What are the key properties of (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
(2S)-2-[[4-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid has a molecular weight of 650.98 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[5-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 11319754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).