4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid

C13H17NO5S — CID 51892056

IUPAC4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC[C@@H]2CCCOC2)cc1
InChIInChI=1S/C13H17NO5S/c15-13(16)11-3-5-12(6-4-11)20(17,18)14-8-10-2-1-7-19-9-10/h3-6,10,14H,1-2,7-9H2,(H,15,16)/t10-/m0/s1
InChIKeyIPWJHDYQFPJSMP-JTQLQIEISA-N
MW299.35 g/mol
LogP1.09
Rot. Bonds5

About 4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid

4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid (PubChem CID 51892056) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid
PubChem CID51892056
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC[C@@H]2CCCOC2)cc1
InChIInChI=1S/C13H17NO5S/c15-13(16)11-3-5-12(6-4-11)20(17,18)14-8-10-2-1-7-19-9-10/h3-6,10,14H,1-2,7-9H2,(H,15,16)/t10-/m0/s1
InChIKeyIPWJHDYQFPJSMP-JTQLQIEISA-N
XLogP1.09
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320408
N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320394
4-(cyclobutylmethylsulfamoyl)benzoic acid
CID 43275322
4-(cyclohexylmethylsulfamoyl)benzoic acid
CID 18524305
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
2-[4-(oxolan-3-ylmethylsulfamoyl)phenyl]acetic acid
CID 60920003
3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 61126988
N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47203502
N-(oxan-3-ylmethyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 54905708
4-fluoro-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 47072817
4-amino-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61114420
3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 115329018

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid?
The IUPAC name of 4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid (CID 51892056) is 4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)NC[C@@H]2CCCOC2)cc1.
What is the InChIKey of 4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid?
The InChIKey is IPWJHDYQFPJSMP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO5S/c15-13(16)11-3-5-12(6-4-11)20(17,18)14-8-10-2-1-7-19-9-10/h3-6,10,14H,1-2,7-9H2,(H,15,16)/t10-/m0/s1.
What are the key properties of 4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid?
4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-oxan-3-yl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 51892056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).