(E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid

C18H24N2O5S — CID 17377417

IUPAC(E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/C(=O)O)CC2)cc1
InChIInChI=1S/C18H24N2O5S/c1-18(2,3)14-4-6-15(7-5-14)26(24,25)20-12-10-19(11-13-20)16(21)8-9-17(22)23/h4-9H,10-13H2,1-3H3,(H,22,23)/b9-8+
InChIKeyAEAFSGVMLBRMJX-CMDGGOBGSA-N
MW380.47 g/mol
LogP1.46
Rot. Bonds4

About (E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 17377417) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID17377417
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name(E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/C(=O)O)CC2)cc1
InChIInChI=1S/C18H24N2O5S/c1-18(2,3)14-4-6-15(7-5-14)26(24,25)20-12-10-19(11-13-20)16(21)8-9-17(22)23/h4-9H,10-13H2,1-3H3,(H,22,23)/b9-8+
InChIKeyAEAFSGVMLBRMJX-CMDGGOBGSA-N
XLogP1.46
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17378700
(E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38078969
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599
4-(4-tert-butylphenyl)sulfonyl-N-methylpiperazine-1-carbothioamide
CID 8677525
cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 27527765
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665639
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31190301
[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]urea
CID 9220162
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 162652892
(E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 55704218
(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide
CID 9340890

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid (CID 17377417) is (E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/C(=O)O)CC2)cc1.
What is the InChIKey of (E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is AEAFSGVMLBRMJX-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-18(2,3)14-4-6-15(7-5-14)26(24,25)20-12-10-19(11-13-20)16(21)8-9-17(22)23/h4-9H,10-13H2,1-3H3,(H,22,23)/b9-8+.
What are the key properties of (E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 380.47 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 17377417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).