3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide

C13H17FN2O3S — CID 79119967

IUPAC3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1F)C1CCC(=O)CC1
InChIInChI=1S/C13H17FN2O3S/c1-16(9-2-4-10(17)5-3-9)13-7-6-11(8-12(13)14)20(15,18)19/h6-9H,2-5H2,1H3,(H2,15,18,19)
InChIKeyBNOVOUGTWZAJQC-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.42
Rot. Bonds3

About 3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide

3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide (PubChem CID 79119967) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide
PubChem CID79119967
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide
SMILESCN(c1ccc(S(N)(=O)=O)cc1F)C1CCC(=O)CC1
InChIInChI=1S/C13H17FN2O3S/c1-16(9-2-4-10(17)5-3-9)13-7-6-11(8-12(13)14)20(15,18)19/h6-9H,2-5H2,1H3,(H2,15,18,19)
InChIKeyBNOVOUGTWZAJQC-UHFFFAOYSA-N
XLogP1.42
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-[cyclopropyl(methyl)amino]benzenesulfonamide
CID 43264692
3,4-difluoro-N-methyl-N-(4-oxocyclohexyl)benzenesulfonamide
CID 79119655
1-N-cyclopropyl-2-fluoro-1-N-methylbenzene-1,4-disulfonamide
CID 47358758
3-fluoro-4-[methyl(piperidin-2-ylmethyl)amino]benzenesulfonamide
CID 106642160
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56511329
4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide
CID 67126671
5-(2,4-difluoro-N-methylanilino)piperidin-2-one
CID 170231777
4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzenesulfonamide
CID 106643519
3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 112627808
4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide
CID 66181631
(1R)-1-[4-[cyclopropyl(methyl)amino]-3-fluorophenyl]ethanol
CID 63370674
4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline
CID 107079857

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide (CID 79119967) is 3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide is CN(c1ccc(S(N)(=O)=O)cc1F)C1CCC(=O)CC1.
What is the InChIKey of 3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide?
The InChIKey is BNOVOUGTWZAJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-16(9-2-4-10(17)5-3-9)13-7-6-11(8-12(13)14)20(15,18)19/h6-9H,2-5H2,1H3,(H2,15,18,19).
What are the key properties of 3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide?
3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide has a molecular weight of 300.35 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[methyl-(4-oxocyclohexyl)amino]benzenesulfonamide is sourced from PubChem (CID 79119967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).