N-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide

C14H22FNO2S — CID 110421113

IUPACN-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide
SMILESCC(C)(C)CCCNS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H22FNO2S/c1-14(2,3)9-4-10-16-19(17,18)11-12-5-7-13(15)8-6-12/h5-8,16H,4,9-11H2,1-3H3
InChIKeyRINHNWREMMUJBE-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.07
Rot. Bonds6

About N-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide

N-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide (PubChem CID 110421113) has the molecular formula C14H22FNO2S and a molecular weight of 287.40 g/mol. Its IUPAC name is N-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide
PubChem CID110421113
Molecular FormulaC14H22FNO2S
Molecular Weight287.40 g/mol
Exact Mass287.14
IUPAC NameN-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide
SMILESCC(C)(C)CCCNS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H22FNO2S/c1-14(2,3)9-4-10-16-19(17,18)11-12-5-7-13(15)8-6-12/h5-8,16H,4,9-11H2,1-3H3
InChIKeyRINHNWREMMUJBE-UHFFFAOYSA-N
XLogP3.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4,4-dimethylpentyl)-1-(3-methylphenyl)methanesulfonamide
CID 110421112
N-(2-amino-2-methylpropyl)-1-(4-fluorophenyl)methanesulfonamide;hydrochloride
CID 119988176
1-(4-fluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
CID 94616410
N-[2-(4-fluorophenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209362
N-(4,4-dimethylpentyl)-4-fluoroaniline
CID 69410381
1-(4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide;hydrochloride
CID 120716079
1-(4-fluorophenyl)-N-[3-(2-hydroxyethoxy)propyl]methanesulfonamide
CID 104600551
1-(4-bromophenyl)-N-[2-(4-fluorophenyl)ethyl]methanesulfonamide
CID 99817476
N-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)methanesulfonamide
CID 30400180
N-[(3,4-dimethylphenyl)methyl]-1-(4-fluorophenyl)methanesulfonamide
CID 110779627
1-(4-fluorophenyl)-N-(4-pyridin-3-ylbutyl)methanesulfonamide
CID 110661344
N-(4,4-dimethylpentyl)sulfamoyl fluoride
CID 59881111

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide (CID 110421113) is N-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide is CC(C)(C)CCCNS(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide?
The InChIKey is RINHNWREMMUJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2S/c1-14(2,3)9-4-10-16-19(17,18)11-12-5-7-13(15)8-6-12/h5-8,16H,4,9-11H2,1-3H3.
What are the key properties of N-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide?
N-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide has a molecular weight of 287.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 110421113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).