3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide

C15H20N6O4S — CID 133455246

IUPAC3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide
SMILESCCn1cnnc1C1CCN(c2cccc(S(N)(=O)=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N6O4S/c1-2-19-10-17-18-15(19)11-6-8-20(9-7-11)12-4-3-5-13(26(16,24)25)14(12)21(22)23/h3-5,10-11H,2,6-9H2,1H3,(H2,16,24,25)
InChIKeyWOUZGTKIIWVSLN-UHFFFAOYSA-N
MW380.43 g/mol
LogP1.24
Rot. Bonds5

About 3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide

3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide (PubChem CID 133455246) has the molecular formula C15H20N6O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide
PubChem CID133455246
Molecular FormulaC15H20N6O4S
Molecular Weight380.43 g/mol
Exact Mass380.13
IUPAC Name3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide
SMILESCCn1cnnc1C1CCN(c2cccc(S(N)(=O)=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N6O4S/c1-2-19-10-17-18-15(19)11-6-8-20(9-7-11)12-4-3-5-13(26(16,24)25)14(12)21(22)23/h3-5,10-11H,2,6-9H2,1H3,(H2,16,24,25)
InChIKeyWOUZGTKIIWVSLN-UHFFFAOYSA-N
XLogP1.24
TPSA137.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole
CID 133393278
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
1-(2,6-difluorophenyl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanol
CID 111105329
3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide
CID 86790963
2-(4-ethyl-1,2,4-triazol-3-yl)-1-(2-fluorophenyl)sulfonylpiperidine
CID 87052122
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
4-[(4-methoxyphenyl)methyl]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133393881
2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine
CID 133432569
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine
CID 133448736
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine
CID 133448776
[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437842

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide (CID 133455246) is 3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide is CCn1cnnc1C1CCN(c2cccc(S(N)(=O)=O)c2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide?
The InChIKey is WOUZGTKIIWVSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O4S/c1-2-19-10-17-18-15(19)11-6-8-20(9-7-11)12-4-3-5-13(26(16,24)25)14(12)21(22)23/h3-5,10-11H,2,6-9H2,1H3,(H2,16,24,25).
What are the key properties of 3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide?
3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide has a molecular weight of 380.43 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 133455246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).