3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide

C11H15ClFNO2S — CID 79586262

IUPAC3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCc1cccc(F)c1
InChIInChI=1S/C11H15ClFNO2S/c1-9(6-12)8-17(15,16)14-7-10-3-2-4-11(13)5-10/h2-5,9,14H,6-8H2,1H3
InChIKeyPVYGXMZVJQMFDW-UHFFFAOYSA-N
MW279.76 g/mol
LogP2.12
Rot. Bonds6

About 3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide

3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide (PubChem CID 79586262) has the molecular formula C11H15ClFNO2S and a molecular weight of 279.76 g/mol. Its IUPAC name is 3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide
PubChem CID79586262
Molecular FormulaC11H15ClFNO2S
Molecular Weight279.76 g/mol
Exact Mass279.05
IUPAC Name3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCc1cccc(F)c1
InChIInChI=1S/C11H15ClFNO2S/c1-9(6-12)8-17(15,16)14-7-10-3-2-4-11(13)5-10/h2-5,9,14H,6-8H2,1H3
InChIKeyPVYGXMZVJQMFDW-UHFFFAOYSA-N
XLogP2.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropane-1-sulfonamide
CID 79585629
3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide
CID 107858748
3-chloro-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide
CID 79586151
4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide
CID 116815181
4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide
CID 79580119
1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]propan-2-amine
CID 115626138
3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide
CID 79585541
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
1-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 84593439
4-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43662811
3-chloro-N-(4-fluoro-2-iodophenyl)-2-methylpropane-1-sulfonamide
CID 79771397
N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723148

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide (CID 79586262) is 3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)NCc1cccc(F)c1.
What is the InChIKey of 3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide?
The InChIKey is PVYGXMZVJQMFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2S/c1-9(6-12)8-17(15,16)14-7-10-3-2-4-11(13)5-10/h2-5,9,14H,6-8H2,1H3.
What are the key properties of 3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide?
3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide has a molecular weight of 279.76 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79586262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).