N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide

C23H25N5O4S — CID 73214865

IUPACN-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCN1CCN(c2cc(-c3cccc(S(=O)(=O)n4ccc(C=CC(=O)NO)c4)c3)ccn2)CC1
InChIInChI=1S/C23H25N5O4S/c1-26-11-13-27(14-12-26)22-16-20(7-9-24-22)19-3-2-4-21(15-19)33(31,32)28-10-8-18(17-28)5-6-23(29)25-30/h2-10,15-17,30H,11-14H2,1H3,(H,25,29)
InChIKeyIJBOAEMNIIYUSW-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.06
Rot. Bonds6

About N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide

N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 73214865) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID73214865
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC NameN-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCN1CCN(c2cc(-c3cccc(S(=O)(=O)n4ccc(C=CC(=O)NO)c4)c3)ccn2)CC1
InChIInChI=1S/C23H25N5O4S/c1-26-11-13-27(14-12-26)22-16-20(7-9-24-22)19-3-2-4-21(15-19)33(31,32)28-10-8-18(17-28)5-6-23(29)25-30/h2-10,15-17,30H,11-14H2,1H3,(H,25,29)
InChIKeyIJBOAEMNIIYUSW-UHFFFAOYSA-N
XLogP2.06
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (CID 73214865) is N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is CN1CCN(c2cc(-c3cccc(S(=O)(=O)n4ccc(C=CC(=O)NO)c4)c3)ccn2)CC1.
What is the InChIKey of N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is IJBOAEMNIIYUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-26-11-13-27(14-12-26)22-16-20(7-9-24-22)19-3-2-4-21(15-19)33(31,32)28-10-8-18(17-28)5-6-23(29)25-30/h2-10,15-17,30H,11-14H2,1H3,(H,25,29).
What are the key properties of N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 467.55 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[1-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 73214865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).