2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide

C15H12ClFN2O3S — CID 10970290

IUPAC2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccccc1Sc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClFN2O3S/c1-18(2)15(20)9-5-3-4-6-13(9)23-14-8-11(17)10(16)7-12(14)19(21)22/h3-8H,1-2H3
InChIKeyUTDSQZBKOFWSLV-UHFFFAOYSA-N
MW354.79 g/mol
LogP4.24
Rot. Bonds4

About 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide

2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide (PubChem CID 10970290) has the molecular formula C15H12ClFN2O3S and a molecular weight of 354.79 g/mol. Its IUPAC name is 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide
PubChem CID10970290
Molecular FormulaC15H12ClFN2O3S
Molecular Weight354.79 g/mol
Exact Mass354.02
IUPAC Name2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccccc1Sc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClFN2O3S/c1-18(2)15(20)9-5-3-4-6-13(9)23-14-8-11(17)10(16)7-12(14)19(21)22/h3-8H,1-2H3
InChIKeyUTDSQZBKOFWSLV-UHFFFAOYSA-N
XLogP4.24
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 54.24
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 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide?
The IUPAC name of 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide (CID 10970290) is 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide.
What is the SMILES notation for 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide?
The canonical SMILES for 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide is CN(C)C(=O)c1ccccc1Sc1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide?
The InChIKey is UTDSQZBKOFWSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O3S/c1-18(2)15(20)9-5-3-4-6-13(9)23-14-8-11(17)10(16)7-12(14)19(21)22/h3-8H,1-2H3.
What are the key properties of 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide?
2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide has a molecular weight of 354.79 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethylbenzamide is sourced from PubChem (CID 10970290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).