(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide

C20H22ClN3O4S — CID 67489018

IUPAC(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2cnc(CO)cn2)cc1Cl
InChIInChI=1S/C20H22ClN3O4S/c1-29(27,28)18-7-6-14(9-17(18)21)16(8-13-4-2-3-5-13)20(26)24-19-11-22-15(12-25)10-23-19/h6-11,13,25H,2-5,12H2,1H3,(H,23,24,26)/b16-8+
InChIKeyNGQPLKLZPBZTTE-LZYBPNLTSA-N
MW435.93 g/mol
LogP3.24
Rot. Bonds6

About (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide

(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide (PubChem CID 67489018) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide
PubChem CID67489018
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2cnc(CO)cn2)cc1Cl
InChIInChI=1S/C20H22ClN3O4S/c1-29(27,28)18-7-6-14(9-17(18)21)16(8-13-4-2-3-5-13)20(26)24-19-11-22-15(12-25)10-23-19/h6-11,13,25H,2-5,12H2,1H3,(H,23,24,26)/b16-8+
InChIKeyNGQPLKLZPBZTTE-LZYBPNLTSA-N
XLogP3.24
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide (CID 67489018) is (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide is CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2cnc(CO)cn2)cc1Cl.
What is the InChIKey of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide?
The InChIKey is NGQPLKLZPBZTTE-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-29(27,28)18-7-6-14(9-17(18)21)16(8-13-4-2-3-5-13)20(26)24-19-11-22-15(12-25)10-23-19/h6-11,13,25H,2-5,12H2,1H3,(H,23,24,26)/b16-8+.
What are the key properties of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide?
(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide has a molecular weight of 435.93 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(hydroxymethyl)pyrazin-2-yl]prop-2-enamide is sourced from PubChem (CID 67489018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).