N-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide

C16H10FN3O5S — CID 134092963

IUPACN-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NN1C(=O)c2cccc(F)c2C1=O
InChIInChI=1S/C16H10FN3O5S/c17-12-3-1-2-11-14(12)16(23)19(15(11)22)18-13(21)8-26-10-6-4-9(5-7-10)20(24)25/h1-7H,8H2,(H,18,21)
InChIKeyMANVHEPVYDGPFG-UHFFFAOYSA-N
MW375.34 g/mol
LogP2.15
Rot. Bonds5

About N-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide

N-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 134092963) has the molecular formula C16H10FN3O5S and a molecular weight of 375.34 g/mol. Its IUPAC name is N-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID134092963
Molecular FormulaC16H10FN3O5S
Molecular Weight375.34 g/mol
Exact Mass375.03
IUPAC NameN-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NN1C(=O)c2cccc(F)c2C1=O
InChIInChI=1S/C16H10FN3O5S/c17-12-3-1-2-11-14(12)16(23)19(15(11)22)18-13(21)8-26-10-6-4-9(5-7-10)20(24)25/h1-7H,8H2,(H,18,21)
InChIKeyMANVHEPVYDGPFG-UHFFFAOYSA-N
XLogP2.15
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 43822413
2-(4-chlorophenoxy)-N-(4-fluoro-1,3-dioxoisoindol-2-yl)acetamide
CID 134087623
N-(3-bromophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 8713877
N-(2,5-difluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26360934
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
N-(2,6-diethylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26880535
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578837
N-(2,6-difluorophenyl)-2-[ethyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
CID 38563756
N-(2-ethyl-6-methylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 2553207
N-(3-chloro-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 3354300
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7228803
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide (CID 134092963) is N-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide is O=C(CSc1ccc([N+](=O)[O-])cc1)NN1C(=O)c2cccc(F)c2C1=O.
What is the InChIKey of N-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is MANVHEPVYDGPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O5S/c17-12-3-1-2-11-14(12)16(23)19(15(11)22)18-13(21)8-26-10-6-4-9(5-7-10)20(24)25/h1-7H,8H2,(H,18,21).
What are the key properties of N-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide?
N-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 375.34 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 134092963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).