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

C13H17NO4S2 — CID 104655157

IUPAC4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCCSC1
InChIInChI=1S/C13H17NO4S2/c1-9-4-5-10(13(15)16)7-12(9)20(17,18)14-11-3-2-6-19-8-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyRNRPMQIXTCSJBF-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.87
Rot. Bonds4

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

4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid (PubChem CID 104655157) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid
PubChem CID104655157
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCCSC1
InChIInChI=1S/C13H17NO4S2/c1-9-4-5-10(13(15)16)7-12(9)20(17,18)14-11-3-2-6-19-8-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyRNRPMQIXTCSJBF-UHFFFAOYSA-N
XLogP1.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[(3-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43317213
(E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 103064573
4-methyl-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63277680
3-methoxy-4-(thian-4-ylsulfamoyl)benzoic acid
CID 102695480
N-cyclopentyl-2-methyl-5-(2-methylpropanoyl)benzenesulfonamide
CID 39446109
2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide
CID 115698659
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide
CID 103064479
2-[[3-(cyclopentylsulfamoyl)-4-methylbenzoyl]amino]acetic acid
CID 119350138
4-(cyclopentylsulfamoyl)-3-methoxybenzoic acid
CID 102694641
3-cyclopentylsulfonyl-4-methylbenzoic acid
CID 43140797
4-methyl-3-[(2-methyloxolan-3-yl)sulfamoyl]benzoic acid
CID 82726035
3-(cyclohexylsulfamoyl)-4,5-dimethylbenzoic acid
CID 43080100

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid (CID 104655157) is 4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCCSC1.
What is the InChIKey of 4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid?
The InChIKey is RNRPMQIXTCSJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-9-4-5-10(13(15)16)7-12(9)20(17,18)14-11-3-2-6-19-8-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of 4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid?
4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid has a molecular weight of 315.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 104655157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).