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

C23H22ClN3O4S — CID 67489017

IUPAC(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(furan-2-yl)pyrazin-2-yl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2cnc(-c3ccco3)cn2)cc1Cl
InChIInChI=1S/C23H22ClN3O4S/c1-32(29,30)21-9-8-16(12-18(21)24)17(11-15-5-2-3-6-15)23(28)27-22-14-25-19(13-26-22)20-7-4-10-31-20/h4,7-15H,2-3,5-6H2,1H3,(H,26,27,28)/b17-11+
InChIKeyBKUFJNRAGFEJBJ-GZTJUZNOSA-N
MW471.97 g/mol
LogP5.01
Rot. Bonds6

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

(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(furan-2-yl)pyrazin-2-yl]prop-2-enamide (PubChem CID 67489017) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(furan-2-yl)pyrazin-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(furan-2-yl)pyrazin-2-yl]prop-2-enamide
PubChem CID67489017
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(furan-2-yl)pyrazin-2-yl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2cnc(-c3ccco3)cn2)cc1Cl
InChIInChI=1S/C23H22ClN3O4S/c1-32(29,30)21-9-8-16(12-18(21)24)17(11-15-5-2-3-6-15)23(28)27-22-14-25-19(13-26-22)20-7-4-10-31-20/h4,7-15H,2-3,5-6H2,1H3,(H,26,27,28)/b17-11+
InChIKeyBKUFJNRAGFEJBJ-GZTJUZNOSA-N
XLogP5.01
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 55.01
H-Bond Donors ≤ 51
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-(furan-2-yl)pyrazin-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(furan-2-yl)pyrazin-2-yl]prop-2-enamide (CID 67489017) is (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(furan-2-yl)pyrazin-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(furan-2-yl)pyrazin-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(furan-2-yl)pyrazin-2-yl]prop-2-enamide is CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2cnc(-c3ccco3)cn2)cc1Cl.
What is the InChIKey of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(furan-2-yl)pyrazin-2-yl]prop-2-enamide?
The InChIKey is BKUFJNRAGFEJBJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-32(29,30)21-9-8-16(12-18(21)24)17(11-15-5-2-3-6-15)23(28)27-22-14-25-19(13-26-22)20-7-4-10-31-20/h4,7-15H,2-3,5-6H2,1H3,(H,26,27,28)/b17-11+.
What are the key properties of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(furan-2-yl)pyrazin-2-yl]prop-2-enamide?
(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(furan-2-yl)pyrazin-2-yl]prop-2-enamide has a molecular weight of 471.97 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 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-(furan-2-yl)pyrazin-2-yl]prop-2-enamide is sourced from PubChem (CID 67489017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).