N-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide

C14H13ClFNO2S — CID 3348050

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C14H13ClFNO2S/c1-10-2-5-12(6-3-10)20(18,19)17-9-11-4-7-14(16)13(15)8-11/h2-8,17H,9H2,1H3
InChIKeyLHYZDMYSUJIHBK-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.27
Rot. Bonds4

About N-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide

N-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 3348050) has the molecular formula C14H13ClFNO2S and a molecular weight of 313.78 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID3348050
Molecular FormulaC14H13ClFNO2S
Molecular Weight313.78 g/mol
Exact Mass313.03
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C14H13ClFNO2S/c1-10-2-5-12(6-3-10)20(18,19)17-9-11-4-7-14(16)13(15)8-11/h2-8,17H,9H2,1H3
InChIKeyLHYZDMYSUJIHBK-UHFFFAOYSA-N
XLogP3.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide (CID 3348050) is N-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is LHYZDMYSUJIHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S/c1-10-2-5-12(6-3-10)20(18,19)17-9-11-4-7-14(16)13(15)8-11/h2-8,17H,9H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
N-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 313.78 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3348050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).