3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide

C12H16ClF2NO2S — CID 79586151

IUPAC3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C12H16ClF2NO2S/c1-9(7-13)8-19(17,18)16-3-2-10-4-11(14)6-12(15)5-10/h4-6,9,16H,2-3,7-8H2,1H3
InChIKeyALKJNEUSBXIHTQ-UHFFFAOYSA-N
MW311.78 g/mol
LogP2.30
Rot. Bonds7

About 3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide

3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide (PubChem CID 79586151) has the molecular formula C12H16ClF2NO2S and a molecular weight of 311.78 g/mol. Its IUPAC name is 3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide
PubChem CID79586151
Molecular FormulaC12H16ClF2NO2S
Molecular Weight311.78 g/mol
Exact Mass311.06
IUPAC Name3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C12H16ClF2NO2S/c1-9(7-13)8-19(17,18)16-3-2-10-4-11(14)6-12(15)5-10/h4-6,9,16H,2-3,7-8H2,1H3
InChIKeyALKJNEUSBXIHTQ-UHFFFAOYSA-N
XLogP2.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide (CID 79586151) is 3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)NCCc1cc(F)cc(F)c1.
What is the InChIKey of 3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide?
The InChIKey is ALKJNEUSBXIHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2NO2S/c1-9(7-13)8-19(17,18)16-3-2-10-4-11(14)6-12(15)5-10/h4-6,9,16H,2-3,7-8H2,1H3.
What are the key properties of 3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide?
3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide has a molecular weight of 311.78 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79586151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).