N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide

C11H15ClFNO2S — CID 66092046

IUPACN-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide
SMILESCC(CCCl)CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H15ClFNO2S/c1-9(6-7-12)8-14-17(15,16)11-4-2-10(13)3-5-11/h2-5,9,14H,6-8H2,1H3
InChIKeyHAKUZTSQNDQYCN-UHFFFAOYSA-N
MW279.76 g/mol
LogP2.37
Rot. Bonds6

About N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide

N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide (PubChem CID 66092046) has the molecular formula C11H15ClFNO2S and a molecular weight of 279.76 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide
PubChem CID66092046
Molecular FormulaC11H15ClFNO2S
Molecular Weight279.76 g/mol
Exact Mass279.05
IUPAC NameN-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide
SMILESCC(CCCl)CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H15ClFNO2S/c1-9(6-7-12)8-14-17(15,16)11-4-2-10(13)3-5-11/h2-5,9,14H,6-8H2,1H3
InChIKeyHAKUZTSQNDQYCN-UHFFFAOYSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.37
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-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide
CID 65036723
N-(3-bromo-2-methylpropyl)-4-fluorobenzenesulfonamide
CID 114298088
N-(3-amino-2-methylpropyl)-4-fluorobenzenesulfonamide;hydrochloride
CID 120582028
4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43394414
4-fluoro-N-[2-(methylamino)propyl]benzenesulfonamide
CID 103512475
N-(4-chloro-2-methylbutyl)-1H-pyrazole-4-sulfonamide
CID 66089488
N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 120664997
4-fluoro-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 60530804
4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 62694206
N-(4-amino-2-methylbutyl)-4-methylbenzenesulfonamide
CID 66092322
N-(4-amino-2-methylbutyl)benzenesulfonamide
CID 66091403
N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide
CID 107158082

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide (CID 66092046) is N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide is CC(CCCl)CNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide?
The InChIKey is HAKUZTSQNDQYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2S/c1-9(6-7-12)8-14-17(15,16)11-4-2-10(13)3-5-11/h2-5,9,14H,6-8H2,1H3.
What are the key properties of N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide?
N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide has a molecular weight of 279.76 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 66092046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).