N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide

C9H11ClFNO2S — CID 63396604

IUPACN-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CCCl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C9H11ClFNO2S/c1-12(7-6-10)15(13,14)9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
InChIKeyMECPTXRTIPYJSG-UHFFFAOYSA-N
MW251.71 g/mol
LogP1.68
Rot. Bonds4

About N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide

N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 63396604) has the molecular formula C9H11ClFNO2S and a molecular weight of 251.71 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide
PubChem CID63396604
Molecular FormulaC9H11ClFNO2S
Molecular Weight251.71 g/mol
Exact Mass251.02
IUPAC NameN-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CCCl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C9H11ClFNO2S/c1-12(7-6-10)15(13,14)9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
InChIKeyMECPTXRTIPYJSG-UHFFFAOYSA-N
XLogP1.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[(4-fluorophenyl)sulfonyl-methylamino]ethanesulfinate
CID 165450115
4-fluoro-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzenesulfonamide
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4-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387236
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 49237408
4-fluoro-N-methyl-N-(2-naphthalen-1-ylethyl)benzenesulfonamide
CID 154857610
4-fluoro-N-hydroxy-N-methylbenzenesulfonamide
CID 130971080
4-cyano-N-[2-(4-fluorophenoxy)ethyl]-N-methylbenzenesulfonamide
CID 26544726
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
N-[[4-(aminomethyl)phenyl]methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 60923004
N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 112787894
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-phenylbutanamide
CID 39753065
N-(2-chloroethyl)-N-methyl-6-nitropyridine-3-sulfonamide
CID 106441899

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide (CID 63396604) is N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide is CN(CCCl)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is MECPTXRTIPYJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNO2S/c1-12(7-6-10)15(13,14)9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide?
N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 251.71 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 63396604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).