2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

C18H14ClF3N6O2S — CID 15945292

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H14ClF3N6O2S/c1-9(31-18-25-26-27-28(18)11-4-2-10(19)3-5-11)17(30)23-8-14(29)24-13-7-6-12(20)15(21)16(13)22/h2-7,9H,8H2,1H3,(H,23,30)(H,24,29)
InChIKeyIKPPQLDVGJTNCX-UHFFFAOYSA-N
MW470.86 g/mol
LogP2.97
Rot. Bonds7

About 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 15945292) has the molecular formula C18H14ClF3N6O2S and a molecular weight of 470.86 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID15945292
Molecular FormulaC18H14ClF3N6O2S
Molecular Weight470.86 g/mol
Exact Mass470.05
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H14ClF3N6O2S/c1-9(31-18-25-26-27-28(18)11-4-2-10(19)3-5-11)17(30)23-8-14(29)24-13-7-6-12(20)15(21)16(13)22/h2-7,9H,8H2,1H3,(H,23,30)(H,24,29)
InChIKeyIKPPQLDVGJTNCX-UHFFFAOYSA-N
XLogP2.97
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.86
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 738629
4-[2-[1-(4-Chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 2610084
N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide
CID 2997817
Methyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
CID 4830716
2-((1-(2-chlorophenyl)-1H-tetrazol-5-yl)thio)-N-(4-(4-methylpiperazin-1-yl)phenyl)acetamide
CID 4870439
Acetic acid, ((1-phenyl-1H-tetrazol-5-yl)thio)-, 2-(((4-chlorophenyl)amino)carbonyl)hydrazide
CID 3077098
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
CID 3228990
2-{[1-(4-chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1132116
N-(3-chloro-4-fluorophenyl)-2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
CID 1187967
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[1-(4-fluorophenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
CID 1251065
Cambridge id 7178302
CID 1303785
2-{[1-(3-chloro-4-fluorophenyl)-1H-tetrazol-5-yl]sulfanyl}-1-(piperidin-1-yl)ethanone
CID 3417194

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 15945292) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is CC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is IKPPQLDVGJTNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N6O2S/c1-9(31-18-25-26-27-28(18)11-4-2-10(19)3-5-11)17(30)23-8-14(29)24-13-7-6-12(20)15(21)16(13)22/h2-7,9H,8H2,1H3,(H,23,30)(H,24,29).
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 470.86 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 15945292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).