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

C17H16N4O4S — CID 91141363

IUPACN-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCn1ccc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)NO)c3)cc2)n1
InChIInChI=1S/C17H16N4O4S/c1-20-10-9-16(18-20)14-3-5-15(6-4-14)26(24,25)21-11-8-13(12-21)2-7-17(22)19-23/h2-12,23H,1H3,(H,19,22)
InChIKeyPMLMWIYXNQHXDX-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.64
Rot. Bonds5

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

N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 91141363) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID91141363
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC NameN-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCn1ccc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)NO)c3)cc2)n1
InChIInChI=1S/C17H16N4O4S/c1-20-10-9-16(18-20)14-3-5-15(6-4-14)26(24,25)21-11-8-13(12-21)2-7-17(22)19-23/h2-12,23H,1H3,(H,19,22)
InChIKeyPMLMWIYXNQHXDX-UHFFFAOYSA-N
XLogP1.64
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (CID 91141363) is N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is Cn1ccc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)NO)c3)cc2)n1.
What is the InChIKey of N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is PMLMWIYXNQHXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-20-10-9-16(18-20)14-3-5-15(6-4-14)26(24,25)21-11-8-13(12-21)2-7-17(22)19-23/h2-12,23H,1H3,(H,19,22).
What are the key properties of N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 372.41 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[1-[4-(1-methylpyrazol-3-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 91141363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).