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

C14H19NO5S — CID 82732341

IUPAC3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid
SMILESCN(C1CCOC1)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H19NO5S/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)
InChIKeyOFHNWCBXBXJRRC-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.11
Rot. Bonds6

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

3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid (PubChem CID 82732341) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid
PubChem CID82732341
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid
SMILESCN(C1CCOC1)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H19NO5S/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)
InChIKeyOFHNWCBXBXJRRC-UHFFFAOYSA-N
XLogP1.11
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(hydroxymethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745836
3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid
CID 43296561
4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 79477174
N-methyl-N-[(3S)-oxolan-3-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 99859364
4-amino-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82741535
N-methyl-N-(oxolan-3-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 82729653
4-(1-hydroxyethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82748017
3-[methyl(oxolan-3-yl)sulfamoyl]propanoic acid
CID 82731745
N-methyl-N-(oxolan-3-yl)-4-(propylamino)benzenesulfonamide
CID 82744052
4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid
CID 138001320
3-[4-[methyl-(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]phenyl]propanoic acid
CID 167782696
3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid
CID 63866568

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid (CID 82732341) is 3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid is CN(C1CCOC1)S(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid?
The InChIKey is OFHNWCBXBXJRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/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(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid?
3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl(oxolan-3-yl)sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 82732341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).