N-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide

C11H13ClF3NO3S — CID 65031304

IUPACN-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCOCC(Cl)CNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H13ClF3NO3S/c1-19-7-8(12)6-16-20(17,18)10-5-3-2-4-9(10)11(13,14)15/h2-5,8,16H,6-7H2,1H3
InChIKeySKWIUONXACAEIF-UHFFFAOYSA-N
MW331.74 g/mol
LogP2.24
Rot. Bonds6

About N-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide

N-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 65031304) has the molecular formula C11H13ClF3NO3S and a molecular weight of 331.74 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID65031304
Molecular FormulaC11H13ClF3NO3S
Molecular Weight331.74 g/mol
Exact Mass331.03
IUPAC NameN-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCOCC(Cl)CNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H13ClF3NO3S/c1-19-7-8(12)6-16-20(17,18)10-5-3-2-4-9(10)11(13,14)15/h2-5,8,16H,6-7H2,1H3
InChIKeySKWIUONXACAEIF-UHFFFAOYSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide (CID 65031304) is N-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide is COCC(Cl)CNS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SKWIUONXACAEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO3S/c1-19-7-8(12)6-16-20(17,18)10-5-3-2-4-9(10)11(13,14)15/h2-5,8,16H,6-7H2,1H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide?
N-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 331.74 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 65031304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).