(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid

C21H18BrNO4S — CID 10551910

IUPAC(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H18BrNO4S/c22-18-10-6-16(7-11-18)17-8-12-19(13-9-17)28(26,27)23-20(21(24)25)14-15-4-2-1-3-5-15/h1-13,20,23H,14H2,(H,24,25)/t20-/m0/s1
InChIKeyGSCKLBZEPMMUCA-FQEVSTJZSA-N
MW460.35 g/mol
LogP4.09
Rot. Bonds7

About (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 10551910) has the molecular formula C21H18BrNO4S and a molecular weight of 460.35 g/mol. Its IUPAC name is (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID10551910
Molecular FormulaC21H18BrNO4S
Molecular Weight460.35 g/mol
Exact Mass459.01
IUPAC Name(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H18BrNO4S/c22-18-10-6-16(7-11-18)17-8-12-19(13-9-17)28(26,27)23-20(21(24)25)14-15-4-2-1-3-5-15/h1-13,20,23H,14H2,(H,24,25)/t20-/m0/s1
InChIKeyGSCKLBZEPMMUCA-FQEVSTJZSA-N
XLogP4.09
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 10551910) is (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is GSCKLBZEPMMUCA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18BrNO4S/c22-18-10-6-16(7-11-18)17-8-12-19(13-9-17)28(26,27)23-20(21(24)25)14-15-4-2-1-3-5-15/h1-13,20,23H,14H2,(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 460.35 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 10551910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).