4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide

C11H15ClFNO2S — CID 116815181

IUPAC4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NCc1cccc(F)c1
InChIInChI=1S/C11H15ClFNO2S/c12-6-1-2-7-17(15,16)14-9-10-4-3-5-11(13)8-10/h3-5,8,14H,1-2,6-7,9H2
InChIKeyZANXSYGNFJBPOG-UHFFFAOYSA-N
MW279.76 g/mol
LogP2.26
Rot. Bonds7

About 4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide

4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide (PubChem CID 116815181) has the molecular formula C11H15ClFNO2S and a molecular weight of 279.76 g/mol. Its IUPAC name is 4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide
PubChem CID116815181
Molecular FormulaC11H15ClFNO2S
Molecular Weight279.76 g/mol
Exact Mass279.05
IUPAC Name4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NCc1cccc(F)c1
InChIInChI=1S/C11H15ClFNO2S/c12-6-1-2-7-17(15,16)14-9-10-4-3-5-11(13)8-10/h3-5,8,14H,1-2,6-7,9H2
InChIKeyZANXSYGNFJBPOG-UHFFFAOYSA-N
XLogP2.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.26
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-benzyl-4-chlorobutane-1-sulfonamide
CID 116814854
3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide
CID 79586262
N-[(4-bromophenyl)methyl]-4-chlorobutane-1-sulfonamide
CID 116815160
4-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43662811
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
3-amino-N-[2-(3-fluorophenyl)ethyl]propane-1-sulfonamide
CID 54944387
1-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 84593439
3-fluoro-N-[[3-(hydroxymethyl)phenyl]methyl]propane-1-sulfonamide
CID 75387120
2-chloro-N-[(3-ethoxyphenyl)methyl]ethanesulfonamide
CID 107650948
N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide
CID 116816016
4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide
CID 106018731
3-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]propane-1-sulfonamide
CID 107232812

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide (CID 116815181) is 4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide is O=S(=O)(CCCCCl)NCc1cccc(F)c1.
What is the InChIKey of 4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide?
The InChIKey is ZANXSYGNFJBPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2S/c12-6-1-2-7-17(15,16)14-9-10-4-3-5-11(13)8-10/h3-5,8,14H,1-2,6-7,9H2.
What are the key properties of 4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide?
4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide has a molecular weight of 279.76 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide is sourced from PubChem (CID 116815181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).