1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide

C20H21F3N4O5S — CID 55343306

IUPAC1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NNc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H21F3N4O5S/c1-13-6-7-15(27(29)30)12-18(13)33(31,32)26-10-8-14(9-11-26)19(28)25-24-17-5-3-2-4-16(17)20(21,22)23/h2-7,12,14,24H,8-11H2,1H3,(H,25,28)
InChIKeyKNVGMQZEXACCSL-UHFFFAOYSA-N
MW486.47 g/mol
LogP3.47
Rot. Bonds6

About 1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide

1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide (PubChem CID 55343306) has the molecular formula C20H21F3N4O5S and a molecular weight of 486.47 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide
PubChem CID55343306
Molecular FormulaC20H21F3N4O5S
Molecular Weight486.47 g/mol
Exact Mass486.12
IUPAC Name1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NNc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H21F3N4O5S/c1-13-6-7-15(27(29)30)12-18(13)33(31,32)26-10-8-14(9-11-26)19(28)25-24-17-5-3-2-4-16(17)20(21,22)23/h2-7,12,14,24H,8-11H2,1H3,(H,25,28)
InChIKeyKNVGMQZEXACCSL-UHFFFAOYSA-N
XLogP3.47
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(2-hydroxybenzoyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbohydrazide
CID 27693390
1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-thiophen-2-ylphenyl)piperidine-4-carboxamide
CID 24568033
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 38117950
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 42907739
N-[4-methyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24573050
N-[(2S)-1-aminopropan-2-yl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 120507992
N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 32645637
N-(3-ethylphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26795902
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 55577483

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide (CID 55343306) is 1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NNc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide?
The InChIKey is KNVGMQZEXACCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O5S/c1-13-6-7-15(27(29)30)12-18(13)33(31,32)26-10-8-14(9-11-26)19(28)25-24-17-5-3-2-4-16(17)20(21,22)23/h2-7,12,14,24H,8-11H2,1H3,(H,25,28).
What are the key properties of 1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide?
1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide has a molecular weight of 486.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide is sourced from PubChem (CID 55343306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).