2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid

C13H17NO4S2 — CID 60872682

IUPAC2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1ccc(SC2CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C13H17NO4S2/c14-20(17,18)10-6-7-12(11(8-10)13(15)16)19-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,15,16)(H2,14,17,18)
InChIKeyRUPKODOOEFYAEP-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.46
Rot. Bonds4

About 2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid

2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid (PubChem CID 60872682) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid
PubChem CID60872682
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1ccc(SC2CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C13H17NO4S2/c14-20(17,18)10-6-7-12(11(8-10)13(15)16)19-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,15,16)(H2,14,17,18)
InChIKeyRUPKODOOEFYAEP-UHFFFAOYSA-N
XLogP2.46
TPSA97.46 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 ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-cyclohexylsulfanylbenzoic acid
CID 114896238
2-(cyclohexylamino)-5-sulfamoylbenzoic acid
CID 43322683
2-phenylsulfanyl-5-sulfamoylbenzoic acid
CID 43217535
3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide
CID 19594489
3-bromo-4-cyclohexylsulfanylbenzoic acid
CID 82802072
2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid
CID 43322728
2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid
CID 63660072
2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide
CID 60608333
2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid
CID 63856271
sodium;2-chloro-5-sulfamoylbenzoic acid;hydride
CID 174663116
2-bromo-5-cyclohexylsulfonylbenzoic acid
CID 43323171
2,4-disulfamoylbenzoic acid
CID 70122290

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid?
The IUPAC name of 2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid (CID 60872682) is 2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid is NS(=O)(=O)c1ccc(SC2CCCCC2)c(C(=O)O)c1.
What is the InChIKey of 2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid?
The InChIKey is RUPKODOOEFYAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c14-20(17,18)10-6-7-12(11(8-10)13(15)16)19-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,15,16)(H2,14,17,18).
What are the key properties of 2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid?
2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid has a molecular weight of 315.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 60872682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).