2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid

C13H19NO4S2 — CID 64914348

IUPAC2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid
SMILESCC(C)NS(=O)(=O)c1ccc(SCC(C)C(=O)O)cc1
InChIInChI=1S/C13H19NO4S2/c1-9(2)14-20(17,18)12-6-4-11(5-7-12)19-8-10(3)13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16)
InChIKeyQFBTVJUXBZAUMU-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.19
Rot. Bonds7

About 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid

2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid (PubChem CID 64914348) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid
PubChem CID64914348
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid
SMILESCC(C)NS(=O)(=O)c1ccc(SCC(C)C(=O)O)cc1
InChIInChI=1S/C13H19NO4S2/c1-9(2)14-20(17,18)12-6-4-11(5-7-12)19-8-10(3)13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16)
InChIKeyQFBTVJUXBZAUMU-UHFFFAOYSA-N
XLogP2.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate
CID 66113345
2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid
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2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid
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2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid
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4-(4-hydroxyphenyl)sulfanyl-N-propan-2-ylbenzenesulfonamide
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2-(4-fluorophenyl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 9219341
2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170
2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid
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4-propanoyl-N-propan-2-ylbenzenesulfonamide
CID 70931286
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
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4-(2-methylpropanoyl)-N-propan-2-ylbenzenesulfonamide
CID 82164855
N-[1-(4-methylsulfanylphenyl)ethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 46440684

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid (CID 64914348) is 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid is CC(C)NS(=O)(=O)c1ccc(SCC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid?
The InChIKey is QFBTVJUXBZAUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-9(2)14-20(17,18)12-6-4-11(5-7-12)19-8-10(3)13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid?
2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid has a molecular weight of 317.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 64914348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).