4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide

C12H17ClFNO2S — CID 114009928

IUPAC4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide
SMILESC[C@H](NS(=O)(=O)CCCCCl)c1ccc(F)cc1
InChIInChI=1S/C12H17ClFNO2S/c1-10(11-4-6-12(14)7-5-11)15-18(16,17)9-3-2-8-13/h4-7,10,15H,2-3,8-9H2,1H3/t10-/m0/s1
InChIKeyABAIMTVPRFSNDU-JTQLQIEISA-N
MW293.79 g/mol
LogP2.83
Rot. Bonds7

About 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide

4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide (PubChem CID 114009928) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide
PubChem CID114009928
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC Name4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide
SMILESC[C@H](NS(=O)(=O)CCCCCl)c1ccc(F)cc1
InChIInChI=1S/C12H17ClFNO2S/c1-10(11-4-6-12(14)7-5-11)15-18(16,17)9-3-2-8-13/h4-7,10,15H,2-3,8-9H2,1H3/t10-/m0/s1
InChIKeyABAIMTVPRFSNDU-JTQLQIEISA-N
XLogP2.83
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 ≤ 52.83
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

N-[(1S)-1-(4-fluorophenyl)ethyl]propane-1-sulfonamide
CID 81349430
4-chloro-N-[1-(2,4-difluorophenyl)ethyl]butane-1-sulfonamide
CID 116815561
N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 60958604
3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide
CID 43654382
methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate
CID 81350625
4-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]butane-1-sulfonamide
CID 107858607
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
3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]propane-1-sulfonamide
CID 62997355
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide
CID 116815789
4-chloro-N-[(1R)-1-thiophen-2-ylethyl]butane-1-sulfonamide
CID 102676201
2-chloro-N-[(1R)-1-(3-fluorophenyl)ethyl]ethanesulfonamide
CID 107858739

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide (CID 114009928) is 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide is C[C@H](NS(=O)(=O)CCCCCl)c1ccc(F)cc1.
What is the InChIKey of 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide?
The InChIKey is ABAIMTVPRFSNDU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-10(11-4-6-12(14)7-5-11)15-18(16,17)9-3-2-8-13/h4-7,10,15H,2-3,8-9H2,1H3/t10-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide?
4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide has a molecular weight of 293.79 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 114009928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).