2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide

C16H14BrFN2O3S — CID 24773723

IUPAC2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(F)ccc1Sc1ccc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14BrFN2O3S/c1-19(2)16(21)12-8-11(18)4-6-14(12)24-15-5-3-10(9-17)7-13(15)20(22)23/h3-8H,9H2,1-2H3
InChIKeyIYYQAGQIHXEICC-UHFFFAOYSA-N
MW413.27 g/mol
LogP4.48
Rot. Bonds5

About 2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide

2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide (PubChem CID 24773723) has the molecular formula C16H14BrFN2O3S and a molecular weight of 413.27 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide
PubChem CID24773723
Molecular FormulaC16H14BrFN2O3S
Molecular Weight413.27 g/mol
Exact Mass411.99
IUPAC Name2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(F)ccc1Sc1ccc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14BrFN2O3S/c1-19(2)16(21)12-8-11(18)4-6-14(12)24-15-5-3-10(9-17)7-13(15)20(22)23/h3-8H,9H2,1-2H3
InChIKeyIYYQAGQIHXEICC-UHFFFAOYSA-N
XLogP4.48
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-2-nitrophenyl)sulfanyl-5-hydroxy-N,N-dimethylbenzamide
CID 24750202
2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide
CID 24750314
N-(1-bromopropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 104556228
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 27795562
2-(2,5-dichlorophenyl)sulfanyl-5-fluoro-N,N-dimethylbenzamide
CID 1201721
2-(3,4-difluorophenyl)sulfanyl-5-fluoro-N,N-dimethylbenzamide
CID 54120443
N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 113476624
4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
CID 13238249
N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
CID 80665059
5-fluoro-N-methyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 60876600
5-fluoro-N'-hydroxy-2-(2-nitrophenyl)sulfanylbenzenecarboximidamide
CID 77004177

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide (CID 24773723) is 2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(F)ccc1Sc1ccc(CBr)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide?
The InChIKey is IYYQAGQIHXEICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O3S/c1-19(2)16(21)12-8-11(18)4-6-14(12)24-15-5-3-10(9-17)7-13(15)20(22)23/h3-8H,9H2,1-2H3.
What are the key properties of 2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide?
2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide has a molecular weight of 413.27 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-nitrophenyl]sulfanyl-5-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 24773723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).