(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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Related Compounds

(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide
CID 67489028
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide
CID 10051679
3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide
CID 91313126
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2Z)-2-hydroxyiminoethyl]pyrazin-2-yl]propanamide
CID 87417750
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide
CID 67482684
3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfinylmethyl)pyrazin-2-yl]propanamide
CID 90969352
(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide
CID 174478253
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide
CID 123514560
(E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 87417274
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide
CID 71169865
(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dihydroxypropan-2-yl)pyrazin-2-yl]propanamide
CID 174491550
3-cyclopentyl-N-(5-fluoro-1,3-thiazol-2-yl)-2-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide
CID 90794078

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).