2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide

C16H13F2N3O4S — CID 9212200

IUPAC2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESO=C(CSCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1)Nc1ccc(F)cc1
InChIInChI=1S/C16H13F2N3O4S/c17-10-1-3-11(4-2-10)19-15(22)8-26-9-16(23)20-12-5-6-13(18)14(7-12)21(24)25/h1-7H,8-9H2,(H,19,22)(H,20,23)
InChIKeyCYZOLEKELUAKKJ-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.18
Rot. Bonds7

About 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide

2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 9212200) has the molecular formula C16H13F2N3O4S and a molecular weight of 381.36 g/mol. Its IUPAC name is 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID9212200
Molecular FormulaC16H13F2N3O4S
Molecular Weight381.36 g/mol
Exact Mass381.06
IUPAC Name2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESO=C(CSCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1)Nc1ccc(F)cc1
InChIInChI=1S/C16H13F2N3O4S/c17-10-1-3-11(4-2-10)19-15(22)8-26-9-16(23)20-12-5-6-13(18)14(7-12)21(24)25/h1-7H,8-9H2,(H,19,22)(H,20,23)
InChIKeyCYZOLEKELUAKKJ-UHFFFAOYSA-N
XLogP3.18
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
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-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 40715000
N-(4-fluoro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 797948
N-(4-fluorophenyl)-2-[2-(3-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 26561688
2-(4-acetamidophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 2080436
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427829
N-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 24635076
N-(4-fluoro-3-nitrophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 9212079
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-ylsulfanyl)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 170906465
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
N-(4-fluoro-3-nitrophenyl)-5-hydroxypentanamide
CID 79198639
N-(4-fluoro-3-nitrophenyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 4840036

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 9212200) is 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide is O=C(CSCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is CYZOLEKELUAKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O4S/c17-10-1-3-11(4-2-10)19-15(22)8-26-9-16(23)20-12-5-6-13(18)14(7-12)21(24)25/h1-7H,8-9H2,(H,19,22)(H,20,23).
What are the key properties of 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 381.36 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 9212200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).