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

C23H28ClN3O5S — CID 67489028

IUPAC(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide
SMILESCOC(Cc1cnc(NC(=O)/C(=C/C2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1)OC
InChIInChI=1S/C23H28ClN3O5S/c1-31-22(32-2)12-17-13-26-21(14-25-17)27-23(28)18(10-15-6-4-5-7-15)16-8-9-20(19(24)11-16)33(3,29)30/h8-11,13-15,22H,4-7,12H2,1-3H3,(H,26,27,28)/b18-10+
InChIKeyARIPJKVMOGKPHY-VCHYOVAHSA-N
MW494.01 g/mol
LogP3.91
Rot. Bonds9

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

(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide (PubChem CID 67489028) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide
PubChem CID67489028
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide
SMILESCOC(Cc1cnc(NC(=O)/C(=C/C2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1)OC
InChIInChI=1S/C23H28ClN3O5S/c1-31-22(32-2)12-17-13-26-21(14-25-17)27-23(28)18(10-15-6-4-5-7-15)16-8-9-20(19(24)11-16)33(3,29)30/h8-11,13-15,22H,4-7,12H2,1-3H3,(H,26,27,28)/b18-10+
InChIKeyARIPJKVMOGKPHY-VCHYOVAHSA-N
XLogP3.91
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide (CID 67489028) is (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide is COC(Cc1cnc(NC(=O)/C(=C/C2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1)OC.
What is the InChIKey of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide?
The InChIKey is ARIPJKVMOGKPHY-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-31-22(32-2)12-17-13-26-21(14-25-17)27-23(28)18(10-15-6-4-5-7-15)16-8-9-20(19(24)11-16)33(3,29)30/h8-11,13-15,22H,4-7,12H2,1-3H3,(H,26,27,28)/b18-10+.
What are the key properties of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide?
(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide has a molecular weight of 494.01 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide is sourced from PubChem (CID 67489028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).