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

C17H16FN3O4S — CID 40715000

IUPAC2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16FN3O4S/c1-11-2-4-12(5-3-11)19-16(22)9-26-10-17(23)20-13-6-7-14(18)15(8-13)21(24)25/h2-8H,9-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyGPMRLZLWBDNQII-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.35
Rot. Bonds7

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

2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 40715000) has the molecular formula C17H16FN3O4S and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID40715000
Molecular FormulaC17H16FN3O4S
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC Name2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16FN3O4S/c1-11-2-4-12(5-3-11)19-16(22)9-26-10-17(23)20-13-6-7-14(18)15(8-13)21(24)25/h2-8H,9-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyGPMRLZLWBDNQII-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-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 9212200
N-(4-fluoro-3-nitrophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 9212079
2-(4-acetamidophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 2080436
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427829
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354895
2-(4-fluoro-3-nitroanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9099829
N-(4-acetylphenyl)-2-(4-fluoro-3-nitroanilino)acetamide
CID 2656438
N-(4-fluoro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 797948

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 40715000) is 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is GPMRLZLWBDNQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S/c1-11-2-4-12(5-3-11)19-16(22)9-26-10-17(23)20-13-6-7-14(18)15(8-13)21(24)25/h2-8H,9-10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)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-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 40715000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).