4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide

C15H12ClFN2O3S — CID 23439406

IUPAC4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c(Cl)c2F)cc1
InChIInChI=1S/C15H12ClFN2O3S/c1-2-18-15(20)9-3-5-10(6-4-9)23-12-8-7-11(19(21)22)13(16)14(12)17/h3-8H,2H2,1H3,(H,18,20)
InChIKeyMBDLNQCYHNBIGH-UHFFFAOYSA-N
MW354.79 g/mol
LogP4.29
Rot. Bonds5

About 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide

4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide (PubChem CID 23439406) has the molecular formula C15H12ClFN2O3S and a molecular weight of 354.79 g/mol. Its IUPAC name is 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide.

Molecular Properties

Compound Name4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide
PubChem CID23439406
Molecular FormulaC15H12ClFN2O3S
Molecular Weight354.79 g/mol
Exact Mass354.02
IUPAC Name4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c(Cl)c2F)cc1
InChIInChI=1S/C15H12ClFN2O3S/c1-2-18-15(20)9-3-5-10(6-4-9)23-12-8-7-11(19(21)22)13(16)14(12)17/h3-8H,2H2,1H3,(H,18,20)
InChIKeyMBDLNQCYHNBIGH-UHFFFAOYSA-N
XLogP4.29
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide?
The IUPAC name of 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide (CID 23439406) is 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide.
What is the SMILES notation for 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide?
The canonical SMILES for 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide is CCNC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c(Cl)c2F)cc1.
What is the InChIKey of 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide?
The InChIKey is MBDLNQCYHNBIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O3S/c1-2-18-15(20)9-3-5-10(6-4-9)23-12-8-7-11(19(21)22)13(16)14(12)17/h3-8H,2H2,1H3,(H,18,20).
What are the key properties of 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide?
4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide has a molecular weight of 354.79 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethylbenzamide is sourced from PubChem (CID 23439406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).