4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine

C18H25N5O2S — CID 174476850

IUPAC4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine
SMILESC=CC(c1ccc(-c2nnn(C)n2)cc1)S(=O)(=O)CCC1CCNCC1
InChIInChI=1S/C18H25N5O2S/c1-3-17(26(24,25)13-10-14-8-11-19-12-9-14)15-4-6-16(7-5-15)18-20-22-23(2)21-18/h3-7,14,17,19H,1,8-13H2,2H3
InChIKeyZBPQXZNFVVCXCI-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.91
Rot. Bonds7

About 4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine

4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine (PubChem CID 174476850) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine.

Molecular Properties

Compound Name4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine
PubChem CID174476850
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine
SMILESC=CC(c1ccc(-c2nnn(C)n2)cc1)S(=O)(=O)CCC1CCNCC1
InChIInChI=1S/C18H25N5O2S/c1-3-17(26(24,25)13-10-14-8-11-19-12-9-14)15-4-6-16(7-5-15)18-20-22-23(2)21-18/h3-7,14,17,19H,1,8-13H2,2H3
InChIKeyZBPQXZNFVVCXCI-UHFFFAOYSA-N
XLogP1.91
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine?
The IUPAC name of 4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine (CID 174476850) is 4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine.
What is the SMILES notation for 4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine?
The canonical SMILES for 4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine is C=CC(c1ccc(-c2nnn(C)n2)cc1)S(=O)(=O)CCC1CCNCC1.
What is the InChIKey of 4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine?
The InChIKey is ZBPQXZNFVVCXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-3-17(26(24,25)13-10-14-8-11-19-12-9-14)15-4-6-16(7-5-15)18-20-22-23(2)21-18/h3-7,14,17,19H,1,8-13H2,2H3.
What are the key properties of 4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine?
4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine has a molecular weight of 375.50 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[4-(2-methyltetrazol-5-yl)phenyl]prop-2-enylsulfonyl]ethyl]piperidine is sourced from PubChem (CID 174476850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).