N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide

C14H12ClFN2O2S — CID 6898016

IUPACN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C14H12ClFN2O2S/c1-10-5-7-11(8-6-10)21(19,20)18-17-9-12-13(15)3-2-4-14(12)16/h2-9,18H,1H3/b17-9+
InChIKeyJZCIBHAOAAKHKD-RQZCQDPDSA-N
MW326.78 g/mol
LogP3.10
Rot. Bonds4

About N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 6898016) has the molecular formula C14H12ClFN2O2S and a molecular weight of 326.78 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID6898016
Molecular FormulaC14H12ClFN2O2S
Molecular Weight326.78 g/mol
Exact Mass326.03
IUPAC NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C14H12ClFN2O2S/c1-10-5-7-11(8-6-10)21(19,20)18-17-9-12-13(15)3-2-4-14(12)16/h2-9,18H,1H3/b17-9+
InChIKeyJZCIBHAOAAKHKD-RQZCQDPDSA-N
XLogP3.10
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide (CID 6898016) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2c(F)cccc2Cl)cc1.
What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is JZCIBHAOAAKHKD-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H12ClFN2O2S/c1-10-5-7-11(8-6-10)21(19,20)18-17-9-12-13(15)3-2-4-14(12)16/h2-9,18H,1H3/b17-9+.
What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 326.78 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6898016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).