N-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide

C12H13F2NO3S — CID 54926209

IUPACN-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
SMILESCCN(C)S(=O)(=O)c1c(F)cc(F)cc1C#CCO
InChIInChI=1S/C12H13F2NO3S/c1-3-15(2)19(17,18)12-9(5-4-6-16)7-10(13)8-11(12)14/h7-8,16H,3,6H2,1-2H3
InChIKeyMFCXDWAUTLGBCH-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.95
Rot. Bonds3

About N-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide

N-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide (PubChem CID 54926209) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is N-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
PubChem CID54926209
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC NameN-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
SMILESCCN(C)S(=O)(=O)c1c(F)cc(F)cc1C#CCO
InChIInChI=1S/C12H13F2NO3S/c1-3-15(2)19(17,18)12-9(5-4-6-16)7-10(13)8-11(12)14/h7-8,16H,3,6H2,1-2H3
InChIKeyMFCXDWAUTLGBCH-UHFFFAOYSA-N
XLogP0.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide (CID 54926209) is N-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide is CCN(C)S(=O)(=O)c1c(F)cc(F)cc1C#CCO.
What is the InChIKey of N-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The InChIKey is MFCXDWAUTLGBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c1-3-15(2)19(17,18)12-9(5-4-6-16)7-10(13)8-11(12)14/h7-8,16H,3,6H2,1-2H3.
What are the key properties of N-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
N-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide has a molecular weight of 289.30 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 54926209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).