3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide

C13H20N2O4S3 — CID 19594489

IUPAC3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide
SMILESCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1SC1CCCCC1
InChIInChI=1S/C13H20N2O4S3/c1-21(16,17)15-12-8-7-11(22(14,18)19)9-13(12)20-10-5-3-2-4-6-10/h7-10,15H,2-6H2,1H3,(H2,14,18,19)
InChIKeyJNAMDJHCQMTARV-UHFFFAOYSA-N
MW364.51 g/mol
LogP2.13
Rot. Bonds5

About 3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide

3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide (PubChem CID 19594489) has the molecular formula C13H20N2O4S3 and a molecular weight of 364.51 g/mol. Its IUPAC name is 3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide.

Molecular Properties

Compound Name3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide
PubChem CID19594489
Molecular FormulaC13H20N2O4S3
Molecular Weight364.51 g/mol
Exact Mass364.06
IUPAC Name3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide
SMILESCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1SC1CCCCC1
InChIInChI=1S/C13H20N2O4S3/c1-21(16,17)15-12-8-7-11(22(14,18)19)9-13(12)20-10-5-3-2-4-6-10/h7-10,15H,2-6H2,1H3,(H2,14,18,19)
InChIKeyJNAMDJHCQMTARV-UHFFFAOYSA-N
XLogP2.13
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid
CID 60872682
4-amino-3-cyclohexylsulfanyl-N-methylbenzenesulfonamide
CID 82901051
4-(methanesulfonamido)-3-(4-methoxyphenyl)sulfanylbenzenesulfonamide
CID 19594478
3-bromo-4-(cyclopentylsulfonylamino)benzenesulfonamide
CID 114447917
2-bromo-N-(4-cyclohexylsulfanyl-2-methylphenyl)-5-sulfamoylbenzamide
CID 60608333
N-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 60608611
2-amino-3-cyclopentylsulfanylbenzenesulfonamide
CID 112675204
2-(cyclohexylamino)-5-sulfamoylbenzoic acid
CID 43322683
3-(cyclohexylmethylamino)-4-methylbenzenesulfonamide
CID 43744206
3-amino-4-(1-cyclohexylpropylamino)benzenesulfonamide
CID 62407684
N-(2-cyclopentylsulfanylphenyl)-2-methylsulfonylbenzenesulfonamide
CID 55617034
4-amino-3-(oxetan-3-ylsulfanyl)benzenesulfonamide
CID 82899958

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide?
The IUPAC name of 3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide (CID 19594489) is 3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide.
What is the SMILES notation for 3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide?
The canonical SMILES for 3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide is CS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1SC1CCCCC1.
What is the InChIKey of 3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide?
The InChIKey is JNAMDJHCQMTARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S3/c1-21(16,17)15-12-8-7-11(22(14,18)19)9-13(12)20-10-5-3-2-4-6-10/h7-10,15H,2-6H2,1H3,(H2,14,18,19).
What are the key properties of 3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide?
3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide has a molecular weight of 364.51 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylsulfanyl-4-(methanesulfonamido)benzenesulfonamide is sourced from PubChem (CID 19594489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).