(E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide

C25H28N4O4S — CID 87485473

IUPAC(E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCN1CCN(Cc2ccc(-c3ccccc3)cc2S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)CC1
InChIInChI=1S/C25H28N4O4S/c1-27-13-15-28(16-14-27)19-23-9-8-22(21-5-3-2-4-6-21)17-24(23)34(32,33)29-12-11-20(18-29)7-10-25(30)26-31/h2-12,17-18,31H,13-16,19H2,1H3,(H,26,30)/b10-7+
InChIKeyFFGMZWIOJXKTHU-JXMROGBWSA-N
MW480.59 g/mol
LogP2.66
Rot. Bonds7

About (E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 87485473) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID87485473
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name(E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCN1CCN(Cc2ccc(-c3ccccc3)cc2S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)CC1
InChIInChI=1S/C25H28N4O4S/c1-27-13-15-28(16-14-27)19-23-9-8-22(21-5-3-2-4-6-21)17-24(23)34(32,33)29-12-11-20(18-29)7-10-25(30)26-31/h2-12,17-18,31H,13-16,19H2,1H3,(H,26,30)/b10-7+
InChIKeyFFGMZWIOJXKTHU-JXMROGBWSA-N
XLogP2.66
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.66
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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Related Compounds

(E)-N-hydroxy-3-[1-[2-(3-morpholin-4-ylpropoxy)-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 87524728
(E)-N-hydroxy-3-[1-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 87525227
N-hydroxy-3-[1-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73214960
(E)-N-hydroxy-3-[1-[1-[2-(morpholin-4-ylmethyl)-4-phenylphenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide
CID 174540410
N-hydroxy-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73214839
N-hydroxy-3-[1-[4-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73215108
N-hydroxy-3-[4-[3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 75077226
(E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 87584838
(E)-N-hydroxy-3-[1-[1-[4-phenyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide
CID 174675175
(E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
CID 68640860
(E)-N-hydroxy-3-[1-[2-phenyl-6-(2-pyrrolidin-1-ylethoxy)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 154636041
(E)-N-hydroxy-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 15985268

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide (CID 87485473) is (E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide is CN1CCN(Cc2ccc(-c3ccccc3)cc2S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)CC1.
What is the InChIKey of (E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is FFGMZWIOJXKTHU-JXMROGBWSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-27-13-15-28(16-14-27)19-23-9-8-22(21-5-3-2-4-6-21)17-24(23)34(32,33)29-12-11-20(18-29)7-10-25(30)26-31/h2-12,17-18,31H,13-16,19H2,1H3,(H,26,30)/b10-7+.
What are the key properties of (E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 480.59 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 87485473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).