4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide

C12H16ClF2NO2S — CID 116815561

IUPAC4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCCl)c1ccc(F)cc1F
InChIInChI=1S/C12H16ClF2NO2S/c1-9(11-5-4-10(14)8-12(11)15)16-19(17,18)7-3-2-6-13/h4-5,8-9,16H,2-3,6-7H2,1H3
InChIKeyYXGYXGGCUQJLEI-UHFFFAOYSA-N
MW311.78 g/mol
LogP2.96
Rot. Bonds7

About 4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide

4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide (PubChem CID 116815561) has the molecular formula C12H16ClF2NO2S and a molecular weight of 311.78 g/mol. Its IUPAC name is 4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide
PubChem CID116815561
Molecular FormulaC12H16ClF2NO2S
Molecular Weight311.78 g/mol
Exact Mass311.06
IUPAC Name4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCCl)c1ccc(F)cc1F
InChIInChI=1S/C12H16ClF2NO2S/c1-9(11-5-4-10(14)8-12(11)15)16-19(17,18)7-3-2-6-13/h4-5,8-9,16H,2-3,6-7H2,1H3
InChIKeyYXGYXGGCUQJLEI-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-[(1R)-1-(2-fluorophenyl)ethyl]butane-1-sulfonamide
CID 107858607
4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide
CID 114009928
4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide
CID 116815054
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 32676505
1-chloro-N-[1-(2,5-difluorophenyl)ethyl]methanesulfonamide
CID 63665787
4-chloro-N-(2,4-difluorophenyl)butane-1-sulfonamide
CID 116815122
N-[1-(2,4-difluorophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 51169578
3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide
CID 54877728
1-(6-chlorohexan-2-yl)-2,4-difluorobenzene
CID 91591795
4-chloro-N-[(1R)-1-thiophen-2-ylethyl]butane-1-sulfonamide
CID 102676201

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide (CID 116815561) is 4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide is CC(NS(=O)(=O)CCCCCl)c1ccc(F)cc1F.
What is the InChIKey of 4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide?
The InChIKey is YXGYXGGCUQJLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2NO2S/c1-9(11-5-4-10(14)8-12(11)15)16-19(17,18)7-3-2-6-13/h4-5,8-9,16H,2-3,6-7H2,1H3.
What are the key properties of 4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide?
4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide has a molecular weight of 311.78 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 116815561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).