(E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide

C21H23N3O6S — CID 10151472

IUPAC(E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1)NO
InChIInChI=1S/C21H23N3O6S/c25-21(22-26)7-5-16-2-1-3-18(12-16)31(27,28)24-10-8-23(9-11-24)14-17-4-6-19-20(13-17)30-15-29-19/h1-7,12-13,26H,8-11,14-15H2,(H,22,25)/b7-5+
InChIKeyRRVIUFXAEJJDNQ-FNORWQNLSA-N
MW445.50 g/mol
LogP1.44
Rot. Bonds6

About (E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide

(E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide (PubChem CID 10151472) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is (E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
PubChem CID10151472
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name(E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1)NO
InChIInChI=1S/C21H23N3O6S/c25-21(22-26)7-5-16-2-1-3-18(12-16)31(27,28)24-10-8-23(9-11-24)14-17-4-6-19-20(13-17)30-15-29-19/h1-7,12-13,26H,8-11,14-15H2,(H,22,25)/b7-5+
InChIKeyRRVIUFXAEJJDNQ-FNORWQNLSA-N
XLogP1.44
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide (CID 10151472) is (E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1)NO.
What is the InChIKey of (E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide?
The InChIKey is RRVIUFXAEJJDNQ-FNORWQNLSA-N. The full InChI is InChI=1S/C21H23N3O6S/c25-21(22-26)7-5-16-2-1-3-18(12-16)31(27,28)24-10-8-23(9-11-24)14-17-4-6-19-20(13-17)30-15-29-19/h1-7,12-13,26H,8-11,14-15H2,(H,22,25)/b7-5+.
What are the key properties of (E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide has a molecular weight of 445.50 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 10151472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).