2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid

C12H13Cl2NO4S2 — CID 80583828

IUPAC2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCC2CCCS2)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO4S2/c13-9-5-10(14)11(4-8(9)12(16)17)21(18,19)15-6-7-2-1-3-20-7/h4-5,7,15H,1-3,6H2,(H,16,17)
InChIKeyQUPDQHUSUGAJLJ-UHFFFAOYSA-N
MW370.28 g/mol
LogP2.87
Rot. Bonds5

About 2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid

2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 80583828) has the molecular formula C12H13Cl2NO4S2 and a molecular weight of 370.28 g/mol. Its IUPAC name is 2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid
PubChem CID80583828
Molecular FormulaC12H13Cl2NO4S2
Molecular Weight370.28 g/mol
Exact Mass368.97
IUPAC Name2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCC2CCCS2)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO4S2/c13-9-5-10(14)11(4-8(9)12(16)17)21(18,19)15-6-7-2-1-3-20-7/h4-5,7,15H,1-3,6H2,(H,16,17)
InChIKeyQUPDQHUSUGAJLJ-UHFFFAOYSA-N
XLogP2.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid
CID 80595320
2,4-dichloro-5-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 115405532
2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoic acid
CID 877955
3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583993
2,4-dichloro-5-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65107865
2,4-dichloro-5-(chlorosulfamoyl)benzoic acid
CID 141397488
2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid
CID 115581011
2,4-dichloro-5-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656139
2,4-dichloro-5-(2,3-dihydroxypropylsulfamoyl)benzoic acid
CID 66170591
4-(thiolan-2-ylmethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 80583992
2,4-dichloro-5-(hexylsulfamoyl)benzoic acid
CID 43237922
2,4-dichloro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 65108091

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid (CID 80583828) is 2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)NCC2CCCS2)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is QUPDQHUSUGAJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S2/c13-9-5-10(14)11(4-8(9)12(16)17)21(18,19)15-6-7-2-1-3-20-7/h4-5,7,15H,1-3,6H2,(H,16,17).
What are the key properties of 2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid?
2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid has a molecular weight of 370.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 80583828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).