1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine

C16H22N4O5S2 — CID 90592429

IUPAC1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine
SMILESCCOc1ccccc1S(=O)(=O)N1CCC(S(=O)(=O)c2nncn2C)CC1
InChIInChI=1S/C16H22N4O5S2/c1-3-25-14-6-4-5-7-15(14)27(23,24)20-10-8-13(9-11-20)26(21,22)16-18-17-12-19(16)2/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyGXDZSTVAUPNWMT-UHFFFAOYSA-N
MW414.51 g/mol
LogP0.84
Rot. Bonds6

About 1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine

1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine (PubChem CID 90592429) has the molecular formula C16H22N4O5S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine
PubChem CID90592429
Molecular FormulaC16H22N4O5S2
Molecular Weight414.51 g/mol
Exact Mass414.10
IUPAC Name1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine
SMILESCCOc1ccccc1S(=O)(=O)N1CCC(S(=O)(=O)c2nncn2C)CC1
InChIInChI=1S/C16H22N4O5S2/c1-3-25-14-6-4-5-7-15(14)27(23,24)20-10-8-13(9-11-20)26(21,22)16-18-17-12-19(16)2/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyGXDZSTVAUPNWMT-UHFFFAOYSA-N
XLogP0.84
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine?
The IUPAC name of 1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine (CID 90592429) is 1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine.
What is the SMILES notation for 1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine?
The canonical SMILES for 1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine is CCOc1ccccc1S(=O)(=O)N1CCC(S(=O)(=O)c2nncn2C)CC1.
What is the InChIKey of 1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine?
The InChIKey is GXDZSTVAUPNWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S2/c1-3-25-14-6-4-5-7-15(14)27(23,24)20-10-8-13(9-11-20)26(21,22)16-18-17-12-19(16)2/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine?
1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine has a molecular weight of 414.51 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine is sourced from PubChem (CID 90592429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).