3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid

C13H17NO5S2 — CID 102695480

IUPAC3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NC1CCSCC1
InChIInChI=1S/C13H17NO5S2/c1-19-11-8-9(13(15)16)2-3-12(11)21(17,18)14-10-4-6-20-7-5-10/h2-3,8,10,14H,4-7H2,1H3,(H,15,16)
InChIKeyZYHXUPXFDKSEIH-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.57
Rot. Bonds5

About 3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid

3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid (PubChem CID 102695480) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid
PubChem CID102695480
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NC1CCSCC1
InChIInChI=1S/C13H17NO5S2/c1-19-11-8-9(13(15)16)2-3-12(11)21(17,18)14-10-4-6-20-7-5-10/h2-3,8,10,14H,4-7H2,1H3,(H,15,16)
InChIKeyZYHXUPXFDKSEIH-UHFFFAOYSA-N
XLogP1.57
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopentylsulfamoyl)-3-methoxybenzoic acid
CID 102694641
3-(cyclobutylsulfamoyl)-4-methoxybenzoic acid
CID 55067218
3-methoxy-4-[(5-oxopyrrolidin-3-yl)sulfamoyl]benzoic acid
CID 106185328
4-[(2,2-dimethylcyclopropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102694792
methyl 3-methoxy-4-(piperidin-4-ylsulfamoyl)benzoate
CID 120706280
4-(cyclohexylsulfamoyl)-3-fluorobenzoic acid
CID 79187274
N-cyclopentyl-2-methoxy-4-methylbenzenesulfonamide
CID 172906018
4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid
CID 104655157
3-methoxy-4-[(2,4,5-trimethyloxolan-3-yl)sulfamoyl]benzoic acid
CID 146107866
3-methoxy-4-[(1-methylcyclopropyl)sulfamoyl]benzoic acid
CID 102695439
methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-3-methoxybenzoate;hydrochloride
CID 120707728
4-(ethylaminomethyl)-2-methoxy-N-(thiolan-3-yl)benzenesulfonamide
CID 106086377

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid (CID 102695480) is 3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)NC1CCSCC1.
What is the InChIKey of 3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid?
The InChIKey is ZYHXUPXFDKSEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-19-11-8-9(13(15)16)2-3-12(11)21(17,18)14-10-4-6-20-7-5-10/h2-3,8,10,14H,4-7H2,1H3,(H,15,16).
What are the key properties of 3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid?
3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid has a molecular weight of 331.42 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 102695480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).