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

C21H23N5O4S2 — CID 15985268

IUPAC(E)-N-hydroxy-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCN1CCN(c2cc(-c3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)s3)ccn2)CC1
InChIInChI=1S/C21H23N5O4S2/c1-24-10-12-25(13-11-24)19-14-17(6-8-22-19)18-3-5-21(31-18)32(29,30)26-9-7-16(15-26)2-4-20(27)23-28/h2-9,14-15,28H,10-13H2,1H3,(H,23,27)/b4-2+
InChIKeyQMNCTCFMCJWRAC-DUXPYHPUSA-N
MW473.58 g/mol
LogP2.12
Rot. Bonds6

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

(E)-N-hydroxy-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 15985268) has the molecular formula C21H23N5O4S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID15985268
Molecular FormulaC21H23N5O4S2
Molecular Weight473.58 g/mol
Exact Mass473.12
IUPAC Name(E)-N-hydroxy-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCN1CCN(c2cc(-c3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)s3)ccn2)CC1
InChIInChI=1S/C21H23N5O4S2/c1-24-10-12-25(13-11-24)19-14-17(6-8-22-19)18-3-5-21(31-18)32(29,30)26-9-7-16(15-26)2-4-20(27)23-28/h2-9,14-15,28H,10-13H2,1H3,(H,23,27)/b4-2+
InChIKeyQMNCTCFMCJWRAC-DUXPYHPUSA-N
XLogP2.12
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.12
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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Related Compounds

N-hydroxy-3-[1-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73214839
(E)-N-hydroxy-3-[1-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]prop-2-enylsulfonyl]pyrrol-3-yl]prop-2-enamide
CID 174554884
N-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73214956
ethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide
CID 87088778
(E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87485379
(E)-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86621690
(E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 87485473
(E)-3-[1-[4-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
CID 15985848
tert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate
CID 66886468
(E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide
CID 11604830
(E)-N-hydroxy-3-[1-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 87525227
2-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 68528015

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide (CID 15985268) is (E)-N-hydroxy-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide is CN1CCN(c2cc(-c3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)s3)ccn2)CC1.
What is the InChIKey of (E)-N-hydroxy-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is QMNCTCFMCJWRAC-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H23N5O4S2/c1-24-10-12-25(13-11-24)19-14-17(6-8-22-19)18-3-5-21(31-18)32(29,30)26-9-7-16(15-26)2-4-20(27)23-28/h2-9,14-15,28H,10-13H2,1H3,(H,23,27)/b4-2+.
What are the key properties of (E)-N-hydroxy-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 473.58 g/mol, XLogP of 2.12, 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-[5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 15985268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).