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

C10H12BrNO4S2 — CID 1242610

IUPAC(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
SMILESCSC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C10H12BrNO4S2/c1-17-6-9(10(13)14)12-18(15,16)8-4-2-7(11)3-5-8/h2-5,9,12H,6H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyGXQVWIBRUWDXDA-SECBINFHSA-N
MW354.25 g/mol
LogP1.54
Rot. Bonds6

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

(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid (PubChem CID 1242610) has the molecular formula C10H12BrNO4S2 and a molecular weight of 354.25 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
PubChem CID1242610
Molecular FormulaC10H12BrNO4S2
Molecular Weight354.25 g/mol
Exact Mass352.94
IUPAC Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
SMILESCSC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C10H12BrNO4S2/c1-17-6-9(10(13)14)12-18(15,16)8-4-2-7(11)3-5-8/h2-5,9,12H,6H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyGXQVWIBRUWDXDA-SECBINFHSA-N
XLogP1.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 7319023
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
(2S)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935713
(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936115
(2R)-2-[(4-bromophenyl)sulfonylamino]hexanedioic acid
CID 107266567
(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid
CID 86604364
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
(2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
CID 2340139
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid
CID 65284826
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid (CID 1242610) is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid is CSC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid?
The InChIKey is GXQVWIBRUWDXDA-SECBINFHSA-N. The full InChI is InChI=1S/C10H12BrNO4S2/c1-17-6-9(10(13)14)12-18(15,16)8-4-2-7(11)3-5-8/h2-5,9,12H,6H2,1H3,(H,13,14)/t9-/m1/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid?
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid has a molecular weight of 354.25 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 1242610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).