2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid

C13H17NO5S2 — CID 43296547

IUPAC2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)C2CCSC2)cc1C(=O)O
InChIInChI=1S/C13H17NO5S2/c1-14(9-5-6-20-8-9)21(17,18)10-3-4-12(19-2)11(7-10)13(15)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyDGMFLCRZLLJRIH-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.52
Rot. Bonds5

About 2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid

2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid (PubChem CID 43296547) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid
PubChem CID43296547
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)C2CCSC2)cc1C(=O)O
InChIInChI=1S/C13H17NO5S2/c1-14(9-5-6-20-8-9)21(17,18)10-3-4-12(19-2)11(7-10)13(15)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyDGMFLCRZLLJRIH-UHFFFAOYSA-N
XLogP1.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-3-methyl-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid
CID 81426362
3-[4-[methyl(thiolan-3-yl)sulfamoyl]phenyl]propanoic acid
CID 43296561
5-(cyclopropylsulfonimidoyl)-2-methoxybenzoic acid
CID 146681803
2-methoxy-4-[[methyl(thiolan-3-yl)carbamoyl]amino]benzoic acid
CID 107209387
N-methyl-4-(methylamino)-N-(thiolan-3-yl)benzenesulfonamide
CID 43296997
2-methoxy-5-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 64747948
2-methoxy-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572047
2-methoxy-5-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 60951886
2-cyclopentyloxy-5-(dimethylsulfamoyl)benzoic acid
CID 61379309
5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 43323996
3-[5-[cyclopropyl(methyl)sulfamoyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76907934
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2-methoxybenzoic acid
CID 43578680

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid (CID 43296547) is 2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid is COc1ccc(S(=O)(=O)N(C)C2CCSC2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid?
The InChIKey is DGMFLCRZLLJRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-14(9-5-6-20-8-9)21(17,18)10-3-4-12(19-2)11(7-10)13(15)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid?
2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid has a molecular weight of 331.42 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[methyl(thiolan-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43296547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).