(E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one

C19H23F3N6O3S — CID 90646872

IUPAC(E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCCS(=O)(=O)N1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2Cn2nnc(C)n2)CC1
InChIInChI=1S/C19H23F3N6O3S/c1-3-32(30,31)27-10-8-26(9-11-27)18(29)7-5-15-4-6-17(19(20,21)22)12-16(15)13-28-24-14(2)23-25-28/h4-7,12H,3,8-11,13H2,1-2H3/b7-5+
InChIKeyCURIREYWBFBUDS-FNORWQNLSA-N
MW472.49 g/mol
LogP1.56
Rot. Bonds6

About (E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 90646872) has the molecular formula C19H23F3N6O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is (E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID90646872
Molecular FormulaC19H23F3N6O3S
Molecular Weight472.49 g/mol
Exact Mass472.15
IUPAC Name(E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCCS(=O)(=O)N1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2Cn2nnc(C)n2)CC1
InChIInChI=1S/C19H23F3N6O3S/c1-3-32(30,31)27-10-8-26(9-11-27)18(29)7-5-15-4-6-17(19(20,21)22)12-16(15)13-28-24-14(2)23-25-28/h4-7,12H,3,8-11,13H2,1-2H3/b7-5+
InChIKeyCURIREYWBFBUDS-FNORWQNLSA-N
XLogP1.56
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 90646872) is (E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is CCS(=O)(=O)N1CCN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2Cn2nnc(C)n2)CC1.
What is the InChIKey of (E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is CURIREYWBFBUDS-FNORWQNLSA-N. The full InChI is InChI=1S/C19H23F3N6O3S/c1-3-32(30,31)27-10-8-26(9-11-27)18(29)7-5-15-4-6-17(19(20,21)22)12-16(15)13-28-24-14(2)23-25-28/h4-7,12H,3,8-11,13H2,1-2H3/b7-5+.
What are the key properties of (E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 472.49 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethylsulfonylpiperazin-1-yl)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 90646872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).