3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide

C12H16ClF2NO2S — CID 54877329

IUPAC3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide
SMILESCCN(Cc1ccc(F)c(F)c1)S(=O)(=O)CCCCl
InChIInChI=1S/C12H16ClF2NO2S/c1-2-16(19(17,18)7-3-6-13)9-10-4-5-11(14)12(15)8-10/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyARTPYGLDPBTOHC-UHFFFAOYSA-N
MW311.78 g/mol
LogP2.75
Rot. Bonds7

About 3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide

3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide (PubChem CID 54877329) has the molecular formula C12H16ClF2NO2S and a molecular weight of 311.78 g/mol. Its IUPAC name is 3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide
PubChem CID54877329
Molecular FormulaC12H16ClF2NO2S
Molecular Weight311.78 g/mol
Exact Mass311.06
IUPAC Name3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide
SMILESCCN(Cc1ccc(F)c(F)c1)S(=O)(=O)CCCCl
InChIInChI=1S/C12H16ClF2NO2S/c1-2-16(19(17,18)7-3-6-13)9-10-4-5-11(14)12(15)8-10/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyARTPYGLDPBTOHC-UHFFFAOYSA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide
CID 116815368
3-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropane-1-sulfonamide
CID 54877367
N'-(diethylsulfamoyl)-N'-[(3,4-difluorophenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 86861119
2-amino-N-ethyl-N-[(4-fluorophenyl)methyl]ethanesulfonamide
CID 39360668
3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide
CID 54877398
3-chloro-N-ethyl-N-(furan-2-ylmethyl)propane-1-sulfonamide
CID 60958479
4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide
CID 116815301
N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide
CID 63245077
N-[(3,4-difluorophenyl)methyl]-N-propylpropan-1-amine
CID 78821646
N,N-dichloro-1-(3,4-difluorophenyl)methanamine
CID 102529861
N-[(4-aminophenyl)methyl]-N-ethylpropane-1-sulfonamide
CID 43458794
1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine
CID 104555121

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide (CID 54877329) is 3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide is CCN(Cc1ccc(F)c(F)c1)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide?
The InChIKey is ARTPYGLDPBTOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2NO2S/c1-2-16(19(17,18)7-3-6-13)9-10-4-5-11(14)12(15)8-10/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide?
3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide has a molecular weight of 311.78 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide is sourced from PubChem (CID 54877329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).