3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide

C12H17ClFNO2S — CID 62997355

IUPAC3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide
SMILESCC(Cc1ccc(F)cc1)NS(=O)(=O)CCCCl
InChIInChI=1S/C12H17ClFNO2S/c1-10(15-18(16,17)8-2-7-13)9-11-3-5-12(14)6-4-11/h3-6,10,15H,2,7-9H2,1H3
InChIKeySTBCOJFKJUUOJV-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.31
Rot. Bonds7

About 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide

3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide (PubChem CID 62997355) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide
PubChem CID62997355
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC Name3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide
SMILESCC(Cc1ccc(F)cc1)NS(=O)(=O)CCCCl
InChIInChI=1S/C12H17ClFNO2S/c1-10(15-18(16,17)8-2-7-13)9-11-3-5-12(14)6-4-11/h3-6,10,15H,2,7-9H2,1H3
InChIKeySTBCOJFKJUUOJV-UHFFFAOYSA-N
XLogP2.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.31
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

N-[1-(4-fluorophenyl)propan-2-yl]-4-(methylamino)butane-1-sulfonamide
CID 106062305
methyl 4-[1-(4-fluorophenyl)propan-2-ylsulfamoyl]butanoate
CID 62995687
4-(ethylamino)-N-[1-(4-fluorophenyl)propan-2-yl]butane-1-sulfonamide
CID 106062304
4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide
CID 114009928
4-chloro-N-[1-(4-fluorophenyl)propan-2-yl]butanamide
CID 63308194
4-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]benzenesulfonamide
CID 61060131
3-chloro-N-[1-(2,4-difluorophenyl)ethyl]propane-1-sulfonamide
CID 54877148
3-chloro-N-[1-(2,5-difluorophenyl)ethyl]propane-1-sulfonamide
CID 54877229
4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide
CID 116815561
N-(1-phenylpropan-2-yl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106062418
1-bromo-N-(1-phenylpropan-2-yl)methanesulfonamide
CID 83085970
5-[(4-fluorophenyl)methylsulfonylamino]hexanoic acid
CID 82854872

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide (CID 62997355) is 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide is CC(Cc1ccc(F)cc1)NS(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide?
The InChIKey is STBCOJFKJUUOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-10(15-18(16,17)8-2-7-13)9-11-3-5-12(14)6-4-11/h3-6,10,15H,2,7-9H2,1H3.
What are the key properties of 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide?
3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide has a molecular weight of 293.79 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 62997355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).