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

C15H14BrNO4S — CID 10596158

IUPAC(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C15H14BrNO4S/c1-10(15(18)19)17-22(20,21)14-8-4-12(5-9-14)11-2-6-13(16)7-3-11/h2-10,17H,1H3,(H,18,19)/t10-/m0/s1
InChIKeyUJVIDDIDLMDARE-JTQLQIEISA-N
MW384.25 g/mol
LogP2.87
Rot. Bonds5

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

(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 10596158) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]propanoic acid
PubChem CID10596158
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Name(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C15H14BrNO4S/c1-10(15(18)19)17-22(20,21)14-8-4-12(5-9-14)11-2-6-13(16)7-3-11/h2-10,17H,1H3,(H,18,19)/t10-/m0/s1
InChIKeyUJVIDDIDLMDARE-JTQLQIEISA-N
XLogP2.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 52.87
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]propanoic acid?
The IUPAC name of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]propanoic acid (CID 10596158) is (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]propanoic acid is C[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is UJVIDDIDLMDARE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-10(15(18)19)17-22(20,21)14-8-4-12(5-9-14)11-2-6-13(16)7-3-11/h2-10,17H,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]propanoic acid?
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 384.25 g/mol, XLogP of 2.87, 5 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]propanoic acid is sourced from PubChem (CID 10596158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).