4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride

C13H18FNO4S2 — CID 114958130

IUPAC4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride
SMILESCC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C13H18FNO4S2/c1-10-4-2-3-5-13(10)15-21(18,19)12-8-6-11(7-9-12)20(14,16)17/h6-10,13,15H,2-5H2,1H3
InChIKeyPKQYVSYNYLBUEF-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.20
Rot. Bonds4

About 4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride

4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride (PubChem CID 114958130) has the molecular formula C13H18FNO4S2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride
PubChem CID114958130
Molecular FormulaC13H18FNO4S2
Molecular Weight335.42 g/mol
Exact Mass335.07
IUPAC Name4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride
SMILESCC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C13H18FNO4S2/c1-10-4-2-3-5-13(10)15-21(18,19)12-8-6-11(7-9-12)20(14,16)17/h6-10,13,15H,2-5H2,1H3
InChIKeyPKQYVSYNYLBUEF-UHFFFAOYSA-N
XLogP2.20
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 801295
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
3,4-dimethyl-N-[(1R,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 1256393
4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]cyclohexyl]benzenesulfonamide
CID 2975212
4-fluoro-3-methoxy-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 7389210
N-(2-methylcyclohexyl)-9,10-dioxoanthracene-2-sulfonamide
CID 172880571
4-N-[(1R,2R)-2-methylcyclohexyl]-1-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide
CID 7390356
2-fluoro-5-[(2-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43081703
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
4-bromo-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 11895768
3-bromo-4-chloro-N-(2-methylcyclopentyl)benzenesulfonamide
CID 106612264
4-(1,1-dioxothiazinan-2-yl)-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 7517162

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride (CID 114958130) is 4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride is CC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride?
The InChIKey is PKQYVSYNYLBUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S2/c1-10-4-2-3-5-13(10)15-21(18,19)12-8-6-11(7-9-12)20(14,16)17/h6-10,13,15H,2-5H2,1H3.
What are the key properties of 4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride?
4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride has a molecular weight of 335.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylcyclohexyl)sulfamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 114958130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).