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

C11H13ClF3NO3S — CID 2507676

IUPAC4-chloro-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H13ClF3NO3S/c1-19-6-2-5-16-20(17,18)8-3-4-10(12)9(7-8)11(13,14)15/h3-4,7,16H,2,5-6H2,1H3
InChIKeyXMMRXXQGXGGSIB-UHFFFAOYSA-N
MW331.74 g/mol
LogP2.67
Rot. Bonds6

About 4-chloro-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 2507676) has the molecular formula C11H13ClF3NO3S and a molecular weight of 331.74 g/mol. Its IUPAC name is 4-chloro-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID2507676
Molecular FormulaC11H13ClF3NO3S
Molecular Weight331.74 g/mol
Exact Mass331.03
IUPAC Name4-chloro-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H13ClF3NO3S/c1-19-6-2-5-16-20(17,18)8-3-4-10(12)9(7-8)11(13,14)15/h3-4,7,16H,2,5-6H2,1H3
InChIKeyXMMRXXQGXGGSIB-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide (CID 2507676) is 4-chloro-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide is COCCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XMMRXXQGXGGSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO3S/c1-19-6-2-5-16-20(17,18)8-3-4-10(12)9(7-8)11(13,14)15/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 4-chloro-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 331.74 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2507676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).