N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide

C14H13ClFNO2S — CID 47096592

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13ClFNO2S/c1-17(10-11-7-8-12(16)9-14(11)15)20(18,19)13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyXBSALUGPESCUGI-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.30
Rot. Bonds4

About N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide

N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide (PubChem CID 47096592) has the molecular formula C14H13ClFNO2S and a molecular weight of 313.78 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide
PubChem CID47096592
Molecular FormulaC14H13ClFNO2S
Molecular Weight313.78 g/mol
Exact Mass313.03
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13ClFNO2S/c1-17(10-11-7-8-12(16)9-14(11)15)20(18,19)13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyXBSALUGPESCUGI-UHFFFAOYSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide (CID 47096592) is N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide is CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is XBSALUGPESCUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S/c1-17(10-11-7-8-12(16)9-14(11)15)20(18,19)13-5-3-2-4-6-13/h2-9H,10H2,1H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide?
N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 313.78 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 47096592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).