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

C19H28N4O2S — CID 50958314

IUPAC1-(4-butylphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCCCCc1ccc(S(=O)(=O)N2CCC(Cc3nncn3C)CC2)cc1
InChIInChI=1S/C19H28N4O2S/c1-3-4-5-16-6-8-18(9-7-16)26(24,25)23-12-10-17(11-13-23)14-19-21-20-15-22(19)2/h6-9,15,17H,3-5,10-14H2,1-2H3
InChIKeyDKSOUIXAPSGIOK-UHFFFAOYSA-N
MW376.53 g/mol
LogP2.80
Rot. Bonds7

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

1-(4-butylphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine (PubChem CID 50958314) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 1-(4-butylphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name1-(4-butylphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
PubChem CID50958314
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name1-(4-butylphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCCCCc1ccc(S(=O)(=O)N2CCC(Cc3nncn3C)CC2)cc1
InChIInChI=1S/C19H28N4O2S/c1-3-4-5-16-6-8-18(9-7-16)26(24,25)23-12-10-17(11-13-23)14-19-21-20-15-22(19)2/h6-9,15,17H,3-5,10-14H2,1-2H3
InChIKeyDKSOUIXAPSGIOK-UHFFFAOYSA-N
XLogP2.80
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
The IUPAC name of 1-(4-butylphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine (CID 50958314) is 1-(4-butylphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine.
What is the SMILES notation for 1-(4-butylphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
The canonical SMILES for 1-(4-butylphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine is CCCCc1ccc(S(=O)(=O)N2CCC(Cc3nncn3C)CC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
The InChIKey is DKSOUIXAPSGIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-3-4-5-16-6-8-18(9-7-16)26(24,25)23-12-10-17(11-13-23)14-19-21-20-15-22(19)2/h6-9,15,17H,3-5,10-14H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
1-(4-butylphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine has a molecular weight of 376.53 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine is sourced from PubChem (CID 50958314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).