4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide

C13H18ClF2NO2S — CID 116815368

IUPAC4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide
SMILESCCN(Cc1ccc(F)c(F)c1)S(=O)(=O)CCCCCl
InChIInChI=1S/C13H18ClF2NO2S/c1-2-17(20(18,19)8-4-3-7-14)10-11-5-6-12(15)13(16)9-11/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyKYKKPHGWXGZKIK-UHFFFAOYSA-N
MW325.81 g/mol
LogP3.14
Rot. Bonds8

About 4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide

4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide (PubChem CID 116815368) has the molecular formula C13H18ClF2NO2S and a molecular weight of 325.81 g/mol. Its IUPAC name is 4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide
PubChem CID116815368
Molecular FormulaC13H18ClF2NO2S
Molecular Weight325.81 g/mol
Exact Mass325.07
IUPAC Name4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide
SMILESCCN(Cc1ccc(F)c(F)c1)S(=O)(=O)CCCCCl
InChIInChI=1S/C13H18ClF2NO2S/c1-2-17(20(18,19)8-4-3-7-14)10-11-5-6-12(15)13(16)9-11/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyKYKKPHGWXGZKIK-UHFFFAOYSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.81
LogP ≤ 53.14
H-Bond Donors ≤ 50
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-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide
CID 54877329
3-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropane-1-sulfonamide
CID 54877367
N'-(diethylsulfamoyl)-N'-[(3,4-difluorophenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 86861119
4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide
CID 116815301
2-amino-N-ethyl-N-[(4-fluorophenyl)methyl]ethanesulfonamide
CID 39360668
3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide
CID 54877398
3-chloro-N-ethyl-N-(furan-2-ylmethyl)propane-1-sulfonamide
CID 60958479
N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide
CID 63245077
N-[(3,4-difluorophenyl)methyl]-N-propylpropan-1-amine
CID 78821646
4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide
CID 116815303
N,N-dichloro-1-(3,4-difluorophenyl)methanamine
CID 102529861
N-[(4-aminophenyl)methyl]-N-ethylpropane-1-sulfonamide
CID 43458794

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide (CID 116815368) is 4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide is CCN(Cc1ccc(F)c(F)c1)S(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide?
The InChIKey is KYKKPHGWXGZKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2NO2S/c1-2-17(20(18,19)8-4-3-7-14)10-11-5-6-12(15)13(16)9-11/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of 4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide?
4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide has a molecular weight of 325.81 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide is sourced from PubChem (CID 116815368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).