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

C15H13FN2O4S — CID 24750202

IUPAC2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(O)ccc1Sc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13FN2O4S/c1-17(2)15(20)11-8-10(19)4-6-13(11)23-14-5-3-9(16)7-12(14)18(21)22/h3-8,19H,1-2H3
InChIKeyXDFALXLNUVTYDR-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.29
Rot. Bonds4

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

2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide (PubChem CID 24750202) has the molecular formula C15H13FN2O4S and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide
PubChem CID24750202
Molecular FormulaC15H13FN2O4S
Molecular Weight336.34 g/mol
Exact Mass336.06
IUPAC Name2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(O)ccc1Sc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13FN2O4S/c1-17(2)15(20)11-8-10(19)4-6-13(11)23-14-5-3-9(16)7-12(14)18(21)22/h3-8,19H,1-2H3
InChIKeyXDFALXLNUVTYDR-UHFFFAOYSA-N
XLogP3.29
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide
CID 24773723
2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide
CID 24750314
4-(4-fluoro-2-nitrophenyl)sulfanylphenol
CID 54910892
4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
CID 13238249
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
2-(2,5-dichlorophenyl)sulfanyl-5-fluoro-N,N-dimethylbenzamide
CID 1201721
2-(3,4-difluorophenyl)sulfanyl-5-fluoro-N,N-dimethylbenzamide
CID 54120443
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
2-(5-fluoro-2-nitrophenyl)sulfanylphenol
CID 62375935
2-(4-fluoro-2-nitrophenyl)-3-hydroxybut-2-enoic acid
CID 141076588
5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 107076447
4-(4-fluorophenyl)sulfanyl-N',N'-dimethyl-3-nitrobenzohydrazide
CID 9164013

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide (CID 24750202) is 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(O)ccc1Sc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide?
The InChIKey is XDFALXLNUVTYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4S/c1-17(2)15(20)11-8-10(19)4-6-13(11)23-14-5-3-9(16)7-12(14)18(21)22/h3-8,19H,1-2H3.
What are the key properties of 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide?
2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide has a molecular weight of 336.34 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 24750202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).