2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide

C17H16FN3O4S — CID 9394683

IUPAC2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CSCC(=O)Nc2ccccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H16FN3O4S/c1-11-13(7-4-8-15(11)21(24)25)19-16(22)9-26-10-17(23)20-14-6-3-2-5-12(14)18/h2-8H,9-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyIGDNOGPLIHQMSP-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.35
Rot. Bonds7

About 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide

2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 9394683) has the molecular formula C17H16FN3O4S and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID9394683
Molecular FormulaC17H16FN3O4S
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC Name2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CSCC(=O)Nc2ccccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H16FN3O4S/c1-11-13(7-4-8-15(11)21(24)25)19-16(22)9-26-10-17(23)20-14-6-3-2-5-12(14)18/h2-8H,9-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyIGDNOGPLIHQMSP-UHFFFAOYSA-N
XLogP3.35
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.35
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-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 2228601
N-(2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 710979
2-(2-chlorophenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 2498766
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 33402077
(2-methyl-3-nitrophenyl)urea
CID 22416531
4-amino-N-(2-methyl-3-nitrophenyl)butanamide;hydrochloride
CID 119264091
N-(4-chloro-2-fluorophenyl)-2-(2-methyl-3-nitroanilino)acetamide
CID 9102471
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
2-(3-acetamido-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 34067918
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 4267605
2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 114270039

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide (CID 9394683) is 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide is Cc1c(NC(=O)CSCC(=O)Nc2ccccc2F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is IGDNOGPLIHQMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S/c1-11-13(7-4-8-15(11)21(24)25)19-16(22)9-26-10-17(23)20-14-6-3-2-5-12(14)18/h2-8H,9-10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide?
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 377.40 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 9394683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).