4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethyl-N-methylbenzamide

C16H14ClFN2O3S — CID 23439408

IUPAC4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(Sc2ccc([N+](=O)[O-])c(Cl)c2F)cc1
InChIInChI=1S/C16H14ClFN2O3S/c1-3-19(2)16(21)10-4-6-11(7-5-10)24-13-9-8-12(20(22)23)14(17)15(13)18/h4-9H,3H2,1-2H3
InChIKeyFSOUJDJLLUETKF-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.63
Rot. Bonds5

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

4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethyl-N-methylbenzamide (PubChem CID 23439408) has the molecular formula C16H14ClFN2O3S and a molecular weight of 368.82 g/mol. Its IUPAC name is 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethyl-N-methylbenzamide
PubChem CID23439408
Molecular FormulaC16H14ClFN2O3S
Molecular Weight368.82 g/mol
Exact Mass368.04
IUPAC Name4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(Sc2ccc([N+](=O)[O-])c(Cl)c2F)cc1
InChIInChI=1S/C16H14ClFN2O3S/c1-3-19(2)16(21)10-4-6-11(7-5-10)24-13-9-8-12(20(22)23)14(17)15(13)18/h4-9H,3H2,1-2H3
InChIKeyFSOUJDJLLUETKF-UHFFFAOYSA-N
XLogP4.63
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.63
H-Bond Donors ≤ 50
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-ethyl-N-methylbenzamide?
The IUPAC name of 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethyl-N-methylbenzamide (CID 23439408) is 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethyl-N-methylbenzamide.
What is the SMILES notation for 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethyl-N-methylbenzamide?
The canonical SMILES for 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethyl-N-methylbenzamide is CCN(C)C(=O)c1ccc(Sc2ccc([N+](=O)[O-])c(Cl)c2F)cc1.
What is the InChIKey of 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethyl-N-methylbenzamide?
The InChIKey is FSOUJDJLLUETKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O3S/c1-3-19(2)16(21)10-4-6-11(7-5-10)24-13-9-8-12(20(22)23)14(17)15(13)18/h4-9H,3H2,1-2H3.
What are the key properties of 4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethyl-N-methylbenzamide?
4-(3-chloro-2-fluoro-4-nitrophenyl)sulfanyl-N-ethyl-N-methylbenzamide has a molecular weight of 368.82 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 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-ethyl-N-methylbenzamide is sourced from PubChem (CID 23439408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).