3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid

C14H19NO4S2 — CID 43296561

IUPAC3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid
SMILESCN(C1CCSC1)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H19NO4S2/c1-15(12-8-9-20-10-12)21(18,19)13-5-2-11(3-6-13)4-7-14(16)17/h2-3,5-6,12H,4,7-10H2,1H3,(H,16,17)
InChIKeyMTARWDXVLPXPNB-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.83
Rot. Bonds6

About 3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid

3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid (PubChem CID 43296561) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid
PubChem CID43296561
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Name3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid
SMILESCN(C1CCSC1)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H19NO4S2/c1-15(12-8-9-20-10-12)21(18,19)13-5-2-11(3-6-13)4-7-14(16)17/h2-3,5-6,12H,4,7-10H2,1H3,(H,16,17)
InChIKeyMTARWDXVLPXPNB-UHFFFAOYSA-N
XLogP1.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid (CID 43296561) is 3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid is CN(C1CCSC1)S(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid?
The InChIKey is MTARWDXVLPXPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-15(12-8-9-20-10-12)21(18,19)13-5-2-11(3-6-13)4-7-14(16)17/h2-3,5-6,12H,4,7-10H2,1H3,(H,16,17).
What are the key properties of 3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid?
3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid has a molecular weight of 329.44 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 43296561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).