N-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide

C10H13ClFNO2S — CID 65036723

IUPACN-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide
SMILESCC(CCl)CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C10H13ClFNO2S/c1-8(6-11)7-13-16(14,15)10-4-2-9(12)3-5-10/h2-5,8,13H,6-7H2,1H3
InChIKeyBAVMSABYKCMXQQ-UHFFFAOYSA-N
MW265.74 g/mol
LogP1.98
Rot. Bonds5

About N-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide

N-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide (PubChem CID 65036723) has the molecular formula C10H13ClFNO2S and a molecular weight of 265.74 g/mol. Its IUPAC name is N-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide
PubChem CID65036723
Molecular FormulaC10H13ClFNO2S
Molecular Weight265.74 g/mol
Exact Mass265.03
IUPAC NameN-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide
SMILESCC(CCl)CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C10H13ClFNO2S/c1-8(6-11)7-13-16(14,15)10-4-2-9(12)3-5-10/h2-5,8,13H,6-7H2,1H3
InChIKeyBAVMSABYKCMXQQ-UHFFFAOYSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.98
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-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide
CID 66092046
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-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 120664997
4-fluoro-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 60530804
3-[(4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936683
4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 62694206
N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide
CID 107158082
4-fluoro-N-(2-morpholin-4-ylpropyl)benzenesulfonamide
CID 43064575
4-fluoro-N-(3-methyl-2-piperidin-1-ylbutyl)benzenesulfonamide
CID 110402904

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide (CID 65036723) is N-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide is CC(CCl)CNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide?
The InChIKey is BAVMSABYKCMXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNO2S/c1-8(6-11)7-13-16(14,15)10-4-2-9(12)3-5-10/h2-5,8,13H,6-7H2,1H3.
What are the key properties of N-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide?
N-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide has a molecular weight of 265.74 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 65036723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).