3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide

C15H23FN2O2S — CID 115421485

IUPAC3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCCCC2C)cc(N)c1F
InChIInChI=1S/C15H23FN2O2S/c1-10-5-3-4-6-12(10)9-18-21(19,20)13-7-11(2)15(16)14(17)8-13/h7-8,10,12,18H,3-6,9,17H2,1-2H3
InChIKeyBDBQIKXOTBHTBI-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.82
Rot. Bonds4

About 3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide

3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide (PubChem CID 115421485) has the molecular formula C15H23FN2O2S and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide
PubChem CID115421485
Molecular FormulaC15H23FN2O2S
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC Name3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCCCC2C)cc(N)c1F
InChIInChI=1S/C15H23FN2O2S/c1-10-5-3-4-6-12(10)9-18-21(19,20)13-7-11(2)15(16)14(17)8-13/h7-8,10,12,18H,3-6,9,17H2,1-2H3
InChIKeyBDBQIKXOTBHTBI-UHFFFAOYSA-N
XLogP2.82
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421211
3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide
CID 115421493
3-amino-4-fluoro-5-methyl-N-(2-methylcycloheptyl)benzenesulfonamide
CID 115421698
3-amino-4-ethyl-N-[(2-methylcyclopentyl)methyl]benzenesulfonamide
CID 107416445
4-amino-2,6-difluoro-N-[(2-methylcyclopentyl)methyl]benzenesulfonamide
CID 107416425
3-amino-N-(cyclopentylmethyl)-4,5-dimethylbenzenesulfonamide
CID 43370956
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
3-(aminomethyl)-4-chloro-5-fluoro-N-[(2-methylcyclopentyl)methyl]benzenesulfonamide
CID 106088390
3-amino-2,4-difluoro-N-[(2-methylcyclopentyl)methyl]benzenesulfonamide
CID 107416435
5-(aminomethyl)-N-[(2-methylcyclohexyl)methyl]thiophene-3-sulfonamide
CID 106018473
3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 113306253
3-amino-4-fluoro-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333389

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide (CID 115421485) is 3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCC2CCCCC2C)cc(N)c1F.
What is the InChIKey of 3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide?
The InChIKey is BDBQIKXOTBHTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2S/c1-10-5-3-4-6-12(10)9-18-21(19,20)13-7-11(2)15(16)14(17)8-13/h7-8,10,12,18H,3-6,9,17H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide?
3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide has a molecular weight of 314.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide is sourced from PubChem (CID 115421485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).