N-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide

C9H9ClF3NO2S — CID 53260977

IUPACN-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Cl)C(F)(F)F)cc1
InChIInChI=1S/C9H9ClF3NO2S/c1-6-2-4-7(5-3-6)17(15,16)14-8(10)9(11,12)13/h2-5,8,14H,1H3
InChIKeyOENVWFFDJSWCCS-UHFFFAOYSA-N
MW287.69 g/mol
LogP2.40
Rot. Bonds3

About N-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide

N-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide (PubChem CID 53260977) has the molecular formula C9H9ClF3NO2S and a molecular weight of 287.69 g/mol. Its IUPAC name is N-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide
PubChem CID53260977
Molecular FormulaC9H9ClF3NO2S
Molecular Weight287.69 g/mol
Exact Mass287.00
IUPAC NameN-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Cl)C(F)(F)F)cc1
InChIInChI=1S/C9H9ClF3NO2S/c1-6-2-4-7(5-3-6)17(15,16)14-8(10)9(11,12)13/h2-5,8,14H,1H3
InChIKeyOENVWFFDJSWCCS-UHFFFAOYSA-N
XLogP2.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.69
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide (CID 53260977) is N-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(Cl)C(F)(F)F)cc1.
What is the InChIKey of N-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide?
The InChIKey is OENVWFFDJSWCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO2S/c1-6-2-4-7(5-3-6)17(15,16)14-8(10)9(11,12)13/h2-5,8,14H,1H3.
What are the key properties of N-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide?
N-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide has a molecular weight of 287.69 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 53260977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).