N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide

C13H17ClFNO2S — CID 106136048

IUPACN-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCCC(Cl)C1)c1ccc(F)cc1
InChIInChI=1S/C13H17ClFNO2S/c14-11-3-1-2-10(8-11)9-16-19(17,18)13-6-4-12(15)5-7-13/h4-7,10-11,16H,1-3,8-9H2
InChIKeyMSXPRYJDFNHKSU-UHFFFAOYSA-N
MW305.80 g/mol
LogP2.90
Rot. Bonds4

About N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide

N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 106136048) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide
PubChem CID106136048
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC NameN-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCCC(Cl)C1)c1ccc(F)cc1
InChIInChI=1S/C13H17ClFNO2S/c14-11-3-1-2-10(8-11)9-16-19(17,18)13-6-4-12(15)5-7-13/h4-7,10-11,16H,1-3,8-9H2
InChIKeyMSXPRYJDFNHKSU-UHFFFAOYSA-N
XLogP2.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide
CID 106135987
N-[(3-chlorocyclopentyl)methyl]-3-fluorobenzenesulfonamide
CID 106135235
4-fluoro-N-[(4-methylcyclohexyl)methyl]benzenesulfonamide
CID 55136827
N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide
CID 106132319
4-chloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide
CID 66007398
N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide
CID 66005680
4-(cyclobutylmethylsulfamoyl)benzoic acid
CID 43275322
N-(3-ethylcyclohexyl)-4-fluorobenzenesulfonamide
CID 64749989
4-fluoro-N-[(6-methylpiperidin-3-yl)methyl]benzenesulfonamide
CID 63008897
N-(cyclobutylmethyl)-4-hydrazinylbenzenesulfonamide
CID 43455189
4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 97180789
N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide
CID 106136198

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide (CID 106136048) is N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCC1CCCC(Cl)C1)c1ccc(F)cc1.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is MSXPRYJDFNHKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c14-11-3-1-2-10(8-11)9-16-19(17,18)13-6-4-12(15)5-7-13/h4-7,10-11,16H,1-3,8-9H2.
What are the key properties of N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide?
N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 305.80 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 106136048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).