4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid

C13H16ClNO4S2 — CID 80595320

IUPAC4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCCS2)c1
InChIInChI=1S/C13H16ClNO4S2/c14-11-5-4-9(13(16)17)7-12(11)21(18,19)15-8-10-3-1-2-6-20-10/h4-5,7,10,15H,1-3,6,8H2,(H,16,17)
InChIKeyCBBXFEUBRYKTTC-UHFFFAOYSA-N
MW349.86 g/mol
LogP2.60
Rot. Bonds5

About 4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid

4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 80595320) has the molecular formula C13H16ClNO4S2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid
PubChem CID80595320
Molecular FormulaC13H16ClNO4S2
Molecular Weight349.86 g/mol
Exact Mass349.02
IUPAC Name4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCCS2)c1
InChIInChI=1S/C13H16ClNO4S2/c14-11-5-4-9(13(16)17)7-12(11)21(18,19)15-8-10-3-1-2-6-20-10/h4-5,7,10,15H,1-3,6,8H2,(H,16,17)
InChIKeyCBBXFEUBRYKTTC-UHFFFAOYSA-N
XLogP2.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583993
2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583828
4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid
CID 107411393
3-(thian-2-ylmethylamino)benzoic acid
CID 102823211
4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid
CID 63296325
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-chlorobenzoic acid
CID 106168195
4-chloro-3-cyclohexylsulfonylbenzoic acid
CID 43323793
3-nitro-4-(thian-2-ylmethylamino)benzoic acid
CID 80599823
4-chloro-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214151
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
3-bromo-5-(thian-2-ylmethylamino)benzoic acid
CID 102823212

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid (CID 80595320) is 4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCCS2)c1.
What is the InChIKey of 4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is CBBXFEUBRYKTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S2/c14-11-5-4-9(13(16)17)7-12(11)21(18,19)15-8-10-3-1-2-6-20-10/h4-5,7,10,15H,1-3,6,8H2,(H,16,17).
What are the key properties of 4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid?
4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid has a molecular weight of 349.86 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 80595320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).