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

C20H19N3O4S2 — CID 87584838

IUPAC(E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCSNc1cccc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)NO)c3)cc2)c1
InChIInChI=1S/C20H19N3O4S2/c1-28-22-18-4-2-3-17(13-18)16-6-8-19(9-7-16)29(26,27)23-12-11-15(14-23)5-10-20(24)21-25/h2-14,22,25H,1H3,(H,21,24)/b10-5+
InChIKeyPARQUCQMXCNBTH-BJMVGYQFSA-N
MW429.52 g/mol
LogP3.60
Rot. Bonds7

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

(E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 87584838) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID87584838
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name(E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCSNc1cccc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)NO)c3)cc2)c1
InChIInChI=1S/C20H19N3O4S2/c1-28-22-18-4-2-3-17(13-18)16-6-8-19(9-7-16)29(26,27)23-12-11-15(14-23)5-10-20(24)21-25/h2-14,22,25H,1H3,(H,21,24)/b10-5+
InChIKeyPARQUCQMXCNBTH-BJMVGYQFSA-N
XLogP3.60
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.60
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (CID 87584838) is (E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is CSNc1cccc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)NO)c3)cc2)c1.
What is the InChIKey of (E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is PARQUCQMXCNBTH-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-28-22-18-4-2-3-17(13-18)16-6-8-19(9-7-16)29(26,27)23-12-11-15(14-23)5-10-20(24)21-25/h2-14,22,25H,1H3,(H,21,24)/b10-5+.
What are the key properties of (E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-[4-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 429.52 g/mol, XLogP of 3.60, 7 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-[3-(methylsulfanylamino)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 87584838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).