(E)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide

C22H24N6O4S — CID 87484964

IUPAC(E)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide
SMILESCN1CCN(c2cc(-c3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)cn3)ccn2)CC1
InChIInChI=1S/C22H24N6O4S/c1-26-10-12-27(13-11-26)21-14-18(6-8-23-21)20-4-3-19(15-24-20)33(31,32)28-9-7-17(16-28)2-5-22(29)25-30/h2-9,14-16,30H,10-13H2,1H3,(H,25,29)/b5-2+
InChIKeyJUODFYFNOWDFAC-GORDUTHDSA-N
MW468.54 g/mol
LogP1.45
Rot. Bonds6

About (E)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide (PubChem CID 87484964) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide
PubChem CID87484964
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name(E)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide
SMILESCN1CCN(c2cc(-c3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)cn3)ccn2)CC1
InChIInChI=1S/C22H24N6O4S/c1-26-10-12-27(13-11-26)21-14-18(6-8-23-21)20-4-3-19(15-24-20)33(31,32)28-9-7-17(16-28)2-5-22(29)25-30/h2-9,14-16,30H,10-13H2,1H3,(H,25,29)/b5-2+
InChIKeyJUODFYFNOWDFAC-GORDUTHDSA-N
XLogP1.45
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide (CID 87484964) is (E)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide is CN1CCN(c2cc(-c3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)cn3)ccn2)CC1.
What is the InChIKey of (E)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide?
The InChIKey is JUODFYFNOWDFAC-GORDUTHDSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-26-10-12-27(13-11-26)21-14-18(6-8-23-21)20-4-3-19(15-24-20)33(31,32)28-9-7-17(16-28)2-5-22(29)25-30/h2-9,14-16,30H,10-13H2,1H3,(H,25,29)/b5-2+.
What are the key properties of (E)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide has a molecular weight of 468.54 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 87484964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).