potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid

C23H25KN2O5S — CID 173041796

IUPACpotassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
SMILESCS(=O)(=O)N1CCN(c2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)O)cc3)cc2)CC1.[H-].[K+]
InChIInChI=1S/C23H24N2O5S.K.H/c1-31(29,30)25-16-14-24(15-17-25)21-10-8-20(9-11-21)22(26)12-6-18-2-4-19(5-3-18)7-13-23(27)28;;/h2-13H,14-17H2,1H3,(H,27,28);;/q;+1;-1/b12-6+,13-7+;;
InChIKeyYELDAFKGNGYZMY-ATFITULDSA-N
MW480.63 g/mol
LogP-0.12
Rot. Bonds7

About potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid

potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 173041796) has the molecular formula C23H25KN2O5S and a molecular weight of 480.63 g/mol. Its IUPAC name is potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Namepotassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
PubChem CID173041796
Molecular FormulaC23H25KN2O5S
Molecular Weight480.63 g/mol
Exact Mass480.11
IUPAC Namepotassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
SMILESCS(=O)(=O)N1CCN(c2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)O)cc3)cc2)CC1.[H-].[K+]
InChIInChI=1S/C23H24N2O5S.K.H/c1-31(29,30)25-16-14-24(15-17-25)21-10-8-20(9-11-21)22(26)12-6-18-2-4-19(5-3-18)7-13-23(27)28;;/h2-13H,14-17H2,1H3,(H,27,28);;/q;+1;-1/b12-6+,13-7+;;
InChIKeyYELDAFKGNGYZMY-ATFITULDSA-N
XLogP-0.12
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
N-hydroxy-4-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 11231850
(E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 43585529
3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76948954
(E)-1-(4-methylsulfanylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 155385825
N-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 59145502
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4544860
4-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]benzaldehyde
CID 6079708
3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 67366361
(E)-1-(4-bromophenyl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8685378
(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 6108529

Frequently Asked Questions

What is the IUPAC name of potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid (CID 173041796) is potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid is CS(=O)(=O)N1CCN(c2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)O)cc3)cc2)CC1.[H-].[K+].
What is the InChIKey of potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is YELDAFKGNGYZMY-ATFITULDSA-N. The full InChI is InChI=1S/C23H24N2O5S.K.H/c1-31(29,30)25-16-14-24(15-17-25)21-10-8-20(9-11-21)22(26)12-6-18-2-4-19(5-3-18)7-13-23(27)28;;/h2-13H,14-17H2,1H3,(H,27,28);;/q;+1;-1/b12-6+,13-7+;;.
What are the key properties of potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid?
potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 480.63 g/mol, XLogP of -0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 173041796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).