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

C18H26N4O5S2 — CID 90592455

IUPAC1-(3-methyl-4-propoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine
SMILESCCCOc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)cc1C
InChIInChI=1S/C18H26N4O5S2/c1-4-11-27-17-6-5-16(12-14(17)2)29(25,26)22-9-7-15(8-10-22)28(23,24)18-20-19-13-21(18)3/h5-6,12-13,15H,4,7-11H2,1-3H3
InChIKeyNPECKSCXRLVRDQ-UHFFFAOYSA-N
MW442.56 g/mol
LogP1.54
Rot. Bonds7

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

1-(3-methyl-4-propoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine (PubChem CID 90592455) has the molecular formula C18H26N4O5S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-(3-methyl-4-propoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name1-(3-methyl-4-propoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine
PubChem CID90592455
Molecular FormulaC18H26N4O5S2
Molecular Weight442.56 g/mol
Exact Mass442.13
IUPAC Name1-(3-methyl-4-propoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine
SMILESCCCOc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)cc1C
InChIInChI=1S/C18H26N4O5S2/c1-4-11-27-17-6-5-16(12-14(17)2)29(25,26)22-9-7-15(8-10-22)28(23,24)18-20-19-13-21(18)3/h5-6,12-13,15H,4,7-11H2,1-3H3
InChIKeyNPECKSCXRLVRDQ-UHFFFAOYSA-N
XLogP1.54
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-propoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine?
The IUPAC name of 1-(3-methyl-4-propoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine (CID 90592455) is 1-(3-methyl-4-propoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine.
What is the SMILES notation for 1-(3-methyl-4-propoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine?
The canonical SMILES for 1-(3-methyl-4-propoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine is CCCOc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)cc1C.
What is the InChIKey of 1-(3-methyl-4-propoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine?
The InChIKey is NPECKSCXRLVRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5S2/c1-4-11-27-17-6-5-16(12-14(17)2)29(25,26)22-9-7-15(8-10-22)28(23,24)18-20-19-13-21(18)3/h5-6,12-13,15H,4,7-11H2,1-3H3.
What are the key properties of 1-(3-methyl-4-propoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine?
1-(3-methyl-4-propoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine has a molecular weight of 442.56 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-propoxyphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine is sourced from PubChem (CID 90592455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).