2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide

C12H17ClFNO3S — CID 3297590

IUPAC2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide
SMILESCCCOCCCNS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO3S/c1-2-7-18-8-3-6-15-19(16,17)12-5-4-10(14)9-11(12)13/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyDHRHUJHFNUNAHL-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.57
Rot. Bonds8

About 2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide

2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide (PubChem CID 3297590) has the molecular formula C12H17ClFNO3S and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide
PubChem CID3297590
Molecular FormulaC12H17ClFNO3S
Molecular Weight309.79 g/mol
Exact Mass309.06
IUPAC Name2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide
SMILESCCCOCCCNS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO3S/c1-2-7-18-8-3-6-15-19(16,17)12-5-4-10(14)9-11(12)13/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyDHRHUJHFNUNAHL-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.57
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 2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide (CID 3297590) is 2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide is CCCOCCCNS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide?
The InChIKey is DHRHUJHFNUNAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO3S/c1-2-7-18-8-3-6-15-19(16,17)12-5-4-10(14)9-11(12)13/h4-5,9,15H,2-3,6-8H2,1H3.
What are the key properties of 2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide?
2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide has a molecular weight of 309.79 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide is sourced from PubChem (CID 3297590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).