N-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide

C11H13ClF3NO2S — CID 135065769

IUPACN-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(Cl)CC(F)(F)F)cc1
InChIInChI=1S/C11H13ClF3NO2S/c1-8-2-4-10(5-3-8)19(17,18)16-7-9(12)6-11(13,14)15/h2-5,9,16H,6-7H2,1H3
InChIKeySUHMUYCXZFKGFX-UHFFFAOYSA-N
MW315.74 g/mol
LogP2.83
Rot. Bonds5

About N-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide

N-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide (PubChem CID 135065769) has the molecular formula C11H13ClF3NO2S and a molecular weight of 315.74 g/mol. Its IUPAC name is N-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide
PubChem CID135065769
Molecular FormulaC11H13ClF3NO2S
Molecular Weight315.74 g/mol
Exact Mass315.03
IUPAC NameN-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(Cl)CC(F)(F)F)cc1
InChIInChI=1S/C11H13ClF3NO2S/c1-8-2-4-10(5-3-8)19(17,18)16-7-9(12)6-11(13,14)15/h2-5,9,16H,6-7H2,1H3
InChIKeySUHMUYCXZFKGFX-UHFFFAOYSA-N
XLogP2.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 52.83
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-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide (CID 135065769) is N-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(Cl)CC(F)(F)F)cc1.
What is the InChIKey of N-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide?
The InChIKey is SUHMUYCXZFKGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO2S/c1-8-2-4-10(5-3-8)19(17,18)16-7-9(12)6-11(13,14)15/h2-5,9,16H,6-7H2,1H3.
What are the key properties of N-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide?
N-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide has a molecular weight of 315.74 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,4,4-trifluorobutyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 135065769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).