N-(2-chloro-3-methoxypropyl)-4-fluoro-2-methylbenzenesulfonamide

C11H15ClFNO3S — CID 65031154

IUPACN-(2-chloro-3-methoxypropyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCOCC(Cl)CNS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C11H15ClFNO3S/c1-8-5-10(13)3-4-11(8)18(15,16)14-6-9(12)7-17-2/h3-5,9,14H,6-7H2,1-2H3
InChIKeyOYLOVHALJRDLCU-UHFFFAOYSA-N
MW295.76 g/mol
LogP1.67
Rot. Bonds6

About N-(2-chloro-3-methoxypropyl)-4-fluoro-2-methylbenzenesulfonamide

N-(2-chloro-3-methoxypropyl)-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 65031154) has the molecular formula C11H15ClFNO3S and a molecular weight of 295.76 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-4-fluoro-2-methylbenzenesulfonamide
PubChem CID65031154
Molecular FormulaC11H15ClFNO3S
Molecular Weight295.76 g/mol
Exact Mass295.04
IUPAC NameN-(2-chloro-3-methoxypropyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCOCC(Cl)CNS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C11H15ClFNO3S/c1-8-5-10(13)3-4-11(8)18(15,16)14-6-9(12)7-17-2/h3-5,9,14H,6-7H2,1-2H3
InChIKeyOYLOVHALJRDLCU-UHFFFAOYSA-N
XLogP1.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 51.67
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)-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-4-fluoro-2-methylbenzenesulfonamide (CID 65031154) is N-(2-chloro-3-methoxypropyl)-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-4-fluoro-2-methylbenzenesulfonamide is COCC(Cl)CNS(=O)(=O)c1ccc(F)cc1C.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is OYLOVHALJRDLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO3S/c1-8-5-10(13)3-4-11(8)18(15,16)14-6-9(12)7-17-2/h3-5,9,14H,6-7H2,1-2H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)-4-fluoro-2-methylbenzenesulfonamide?
N-(2-chloro-3-methoxypropyl)-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 295.76 g/mol, XLogP of 1.67, 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)-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 65031154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).