(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide

C23H30ClN3O5S — CID 174478253

IUPAC(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide
SMILESCOC(Cc1cnc(NC(=O)C[C@@H](c2ccc(S(C)(=O)=O)c(Cl)c2)C2CCCC2)cn1)OC
InChIInChI=1S/C23H30ClN3O5S/c1-31-23(32-2)11-17-13-26-21(14-25-17)27-22(28)12-18(15-6-4-5-7-15)16-8-9-20(19(24)10-16)33(3,29)30/h8-10,13-15,18,23H,4-7,11-12H2,1-3H3,(H,26,27,28)/t18-/m1/s1
InChIKeyXNWAWIZUBWCFJD-GOSISDBHSA-N
MW496.03 g/mol
LogP4.00
Rot. Bonds10

About (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide

(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide (PubChem CID 174478253) has the molecular formula C23H30ClN3O5S and a molecular weight of 496.03 g/mol. Its IUPAC name is (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide
PubChem CID174478253
Molecular FormulaC23H30ClN3O5S
Molecular Weight496.03 g/mol
Exact Mass495.16
IUPAC Name(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide
SMILESCOC(Cc1cnc(NC(=O)C[C@@H](c2ccc(S(C)(=O)=O)c(Cl)c2)C2CCCC2)cn1)OC
InChIInChI=1S/C23H30ClN3O5S/c1-31-23(32-2)11-17-13-26-21(14-25-17)27-22(28)12-18(15-6-4-5-7-15)16-8-9-20(19(24)10-16)33(3,29)30/h8-10,13-15,18,23H,4-7,11-12H2,1-3H3,(H,26,27,28)/t18-/m1/s1
InChIKeyXNWAWIZUBWCFJD-GOSISDBHSA-N
XLogP4.00
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide
CID 91313126
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-(1,3-dihydroxypropan-2-yl)pyrazin-2-yl]propanamide
CID 174491550
3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide
CID 90861438
(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]prop-2-enamide
CID 67489028
(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide
CID 174437054
3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide
CID 91030543
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide
CID 10051679
2-(3-chloro-4-methylsulfinylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide
CID 142905786
(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
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide
CID 71169865

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide?
The IUPAC name of (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide (CID 174478253) is (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide.
What is the SMILES notation for (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide?
The canonical SMILES for (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide is COC(Cc1cnc(NC(=O)C[C@@H](c2ccc(S(C)(=O)=O)c(Cl)c2)C2CCCC2)cn1)OC.
What is the InChIKey of (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide?
The InChIKey is XNWAWIZUBWCFJD-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30ClN3O5S/c1-31-23(32-2)11-17-13-26-21(14-25-17)27-22(28)12-18(15-6-4-5-7-15)16-8-9-20(19(24)10-16)33(3,29)30/h8-10,13-15,18,23H,4-7,11-12H2,1-3H3,(H,26,27,28)/t18-/m1/s1.
What are the key properties of (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide?
(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide has a molecular weight of 496.03 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2,2-dimethoxyethyl)pyrazin-2-yl]propanamide is sourced from PubChem (CID 174478253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).