N-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide

C13H17ClF3NO2S — CID 102232565

IUPACN-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCC(Cl)CC(F)(F)F)cc1
InChIInChI=1S/C13H17ClF3NO2S/c1-10-4-6-12(7-5-10)21(19,20)18-8-2-3-11(14)9-13(15,16)17/h4-7,11,18H,2-3,8-9H2,1H3
InChIKeyOSTLFLLPWAWZCZ-UHFFFAOYSA-N
MW343.80 g/mol
LogP3.61
Rot. Bonds7

About N-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide

N-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide (PubChem CID 102232565) has the molecular formula C13H17ClF3NO2S and a molecular weight of 343.80 g/mol. Its IUPAC name is N-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide
PubChem CID102232565
Molecular FormulaC13H17ClF3NO2S
Molecular Weight343.80 g/mol
Exact Mass343.06
IUPAC NameN-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCC(Cl)CC(F)(F)F)cc1
InChIInChI=1S/C13H17ClF3NO2S/c1-10-4-6-12(7-5-10)21(19,20)18-8-2-3-11(14)9-13(15,16)17/h4-7,11,18H,2-3,8-9H2,1H3
InChIKeyOSTLFLLPWAWZCZ-UHFFFAOYSA-N
XLogP3.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.80
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide (CID 102232565) is N-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCC(Cl)CC(F)(F)F)cc1.
What is the InChIKey of N-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide?
The InChIKey is OSTLFLLPWAWZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO2S/c1-10-4-6-12(7-5-10)21(19,20)18-8-2-3-11(14)9-13(15,16)17/h4-7,11,18H,2-3,8-9H2,1H3.
What are the key properties of N-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide?
N-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide has a molecular weight of 343.80 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-6,6,6-trifluorohexyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 102232565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).