(Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C24H27FN6O3S — CID 25498858

IUPAC(Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)/C(=C/c3cccc(F)c3)n3nnnc3C)CC2)c(C)c1
InChIInChI=1S/C24H27FN6O3S/c1-16-12-17(2)23(18(3)13-16)35(33,34)30-10-8-29(9-11-30)24(32)22(31-19(4)26-27-28-31)15-20-6-5-7-21(25)14-20/h5-7,12-15H,8-11H2,1-4H3/b22-15-
InChIKeyONULRFQIQPECND-JCMHNJIXSA-N
MW498.58 g/mol
LogP2.58
Rot. Bonds5

About (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 25498858) has the molecular formula C24H27FN6O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID25498858
Molecular FormulaC24H27FN6O3S
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC Name(Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)/C(=C/c3cccc(F)c3)n3nnnc3C)CC2)c(C)c1
InChIInChI=1S/C24H27FN6O3S/c1-16-12-17(2)23(18(3)13-16)35(33,34)30-10-8-29(9-11-30)24(32)22(31-19(4)26-27-28-31)15-20-6-5-7-21(25)14-20/h5-7,12-15H,8-11H2,1-4H3/b22-15-
InChIKeyONULRFQIQPECND-JCMHNJIXSA-N
XLogP2.58
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 25498858) is (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)/C(=C/c3cccc(F)c3)n3nnnc3C)CC2)c(C)c1.
What is the InChIKey of (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ONULRFQIQPECND-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H27FN6O3S/c1-16-12-17(2)23(18(3)13-16)35(33,34)30-10-8-29(9-11-30)24(32)22(31-19(4)26-27-28-31)15-20-6-5-7-21(25)14-20/h5-7,12-15H,8-11H2,1-4H3/b22-15-.
What are the key properties of (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 498.58 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 25498858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).