N-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide

C13H18F3NO3S — CID 3726278

IUPACN-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCOCCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3S/c1-2-9-20-10-3-8-17-21(18,19)12-6-4-11(5-7-12)13(14,15)16/h4-7,17H,2-3,8-10H2,1H3
InChIKeyGWMMAHBLLXXNLW-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.80
Rot. Bonds8

About N-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide

N-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 3726278) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is N-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID3726278
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC NameN-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCOCCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3S/c1-2-9-20-10-3-8-17-21(18,19)12-6-4-11(5-7-12)13(14,15)16/h4-7,17H,2-3,8-10H2,1H3
InChIKeyGWMMAHBLLXXNLW-UHFFFAOYSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.80
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 N-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide (CID 3726278) is N-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide is CCCOCCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GWMMAHBLLXXNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-2-9-20-10-3-8-17-21(18,19)12-6-4-11(5-7-12)13(14,15)16/h4-7,17H,2-3,8-10H2,1H3.
What are the key properties of N-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide?
N-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 325.35 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3726278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).