(E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide

C20H20N4O4S — CID 11538842

IUPAC(E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccn(S(=O)(=O)c2ccc(CNCc3ccncc3)cc2)c1)NO
InChIInChI=1S/C20H20N4O4S/c25-20(23-26)6-3-18-9-12-24(15-18)29(27,28)19-4-1-16(2-5-19)13-22-14-17-7-10-21-11-8-17/h1-12,15,22,26H,13-14H2,(H,23,25)/b6-3+
InChIKeyDJMLXBWPFMOPED-ZZXKWVIFSA-N
MW412.47 g/mol
LogP1.93
Rot. Bonds8

About (E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 11538842) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID11538842
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name(E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccn(S(=O)(=O)c2ccc(CNCc3ccncc3)cc2)c1)NO
InChIInChI=1S/C20H20N4O4S/c25-20(23-26)6-3-18-9-12-24(15-18)29(27,28)19-4-1-16(2-5-19)13-22-14-17-7-10-21-11-8-17/h1-12,15,22,26H,13-14H2,(H,23,25)/b6-3+
InChIKeyDJMLXBWPFMOPED-ZZXKWVIFSA-N
XLogP1.93
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.93
H-Bond Donors ≤ 53
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

but-2-enedioic acid;3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
CID 173004186
N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 91141363
(E)-3-[1-[4-(6-amino-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
CID 15985848
(E)-N-hydroxy-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 15985847
bis[[(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino] oxalate
CID 87089105
N-hydroxy-3-pyridin-4-ylprop-2-enamide
CID 3623362
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-(morpholin-4-ylmethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73214960
N-hydroxy-3-[1-[4-[1-(2-piperidin-1-ylethyl)triazol-4-yl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 90867690
(E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 87584838
N-hydroxy-3-[1-[4-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73215108
(E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl chloride;hydrochloride
CID 86653102

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (CID 11538842) is (E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is O=C(/C=C/c1ccn(S(=O)(=O)c2ccc(CNCc3ccncc3)cc2)c1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is DJMLXBWPFMOPED-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H20N4O4S/c25-20(23-26)6-3-18-9-12-24(15-18)29(27,28)19-4-1-16(2-5-19)13-22-14-17-7-10-21-11-8-17/h1-12,15,22,26H,13-14H2,(H,23,25)/b6-3+.
What are the key properties of (E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 412.47 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 11538842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).