N-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide

C12H17ClFNO2S — CID 66089490

IUPACN-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(C)CCCl
InChIInChI=1S/C12H17ClFNO2S/c1-9(5-6-13)8-15-18(16,17)12-4-3-11(14)7-10(12)2/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyOPRDJGARVJRIAI-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.68
Rot. Bonds6

About N-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide

N-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 66089490) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide
PubChem CID66089490
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC NameN-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(C)CCCl
InChIInChI=1S/C12H17ClFNO2S/c1-9(5-6-13)8-15-18(16,17)12-4-3-11(14)7-10(12)2/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyOPRDJGARVJRIAI-UHFFFAOYSA-N
XLogP2.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide (CID 66089490) is N-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCC(C)CCCl.
What is the InChIKey of N-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is OPRDJGARVJRIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-9(5-6-13)8-15-18(16,17)12-4-3-11(14)7-10(12)2/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide?
N-(4-chloro-2-methylbutyl)-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 293.79 g/mol, XLogP of 2.68, 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-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 66089490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).