3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid

C13H17NO6S — CID 104759225

IUPAC3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid
SMILESCOC1(CNS(=O)(=O)c2cccc(C(=O)O)c2)CCOC1
InChIInChI=1S/C13H17NO6S/c1-19-13(5-6-20-9-13)8-14-21(17,18)11-4-2-3-10(7-11)12(15)16/h2-4,7,14H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyMZQZEMPKWSQLKJ-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.47
Rot. Bonds6

About 3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid

3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid (PubChem CID 104759225) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid
PubChem CID104759225
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid
SMILESCOC1(CNS(=O)(=O)c2cccc(C(=O)O)c2)CCOC1
InChIInChI=1S/C13H17NO6S/c1-19-13(5-6-20-9-13)8-14-21(17,18)11-4-2-3-10(7-11)12(15)16/h2-4,7,14H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyMZQZEMPKWSQLKJ-UHFFFAOYSA-N
XLogP0.47
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 104758582
N-[(3-methoxyoxolan-3-yl)methyl]-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106080492
3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 104758612
2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104705980
6-hydrazinyl-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 104762812
6-(ethylamino)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 104765482
N-[(3-methoxyoxolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106080448
3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 116792216
5-(aminomethyl)-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106080477
4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104758566
3-(propylsulfamoyl)benzoic acid
CID 2442822
1-[4-(aminomethyl)phenyl]-N-[(3-methoxyoxolan-3-yl)methyl]methanesulfonamide
CID 104759966

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid (CID 104759225) is 3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid is COC1(CNS(=O)(=O)c2cccc(C(=O)O)c2)CCOC1.
What is the InChIKey of 3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid?
The InChIKey is MZQZEMPKWSQLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-19-13(5-6-20-9-13)8-14-21(17,18)11-4-2-3-10(7-11)12(15)16/h2-4,7,14H,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid?
3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 104759225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).