2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide

C18H14F3N3O4S — CID 55611783

IUPAC2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C18H14F3N3O4S/c19-18(20,21)11-2-5-15(14(8-11)24(27)28)29-9-17(26)22-12-3-4-13-10(7-12)1-6-16(25)23-13/h2-5,7-8H,1,6,9H2,(H,22,26)(H,23,25)
InChIKeyRTCIVUKZDHVVJR-UHFFFAOYSA-N
MW425.39 g/mol
LogP4.23
Rot. Bonds5

About 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide

2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide (PubChem CID 55611783) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide
PubChem CID55611783
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C18H14F3N3O4S/c19-18(20,21)11-2-5-15(14(8-11)24(27)28)29-9-17(26)22-12-3-4-13-10(7-12)1-6-16(25)23-13/h2-5,7-8H,1,6,9H2,(H,22,26)(H,23,25)
InChIKeyRTCIVUKZDHVVJR-UHFFFAOYSA-N
XLogP4.23
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 54.23
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

N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55359526
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 18161686
2-chloro-4-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]benzamide
CID 55611009
N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide
CID 55799136
N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55343544
2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 110768501
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55342281
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
CID 112759440
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 35770177

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide (CID 55611783) is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide is O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide?
The InChIKey is RTCIVUKZDHVVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c19-18(20,21)11-2-5-15(14(8-11)24(27)28)29-9-17(26)22-12-3-4-13-10(7-12)1-6-16(25)23-13/h2-5,7-8H,1,6,9H2,(H,22,26)(H,23,25).
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide?
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide has a molecular weight of 425.39 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide is sourced from PubChem (CID 55611783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).