(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide

C22H26ClN3O5S — CID 10073865

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(C3OCCO3)cn2)cc1Cl
InChIInChI=1S/C22H26ClN3O5S/c1-32(28,29)19-7-6-15(11-17(19)23)16(10-14-4-2-3-5-14)21(27)26-20-13-24-18(12-25-20)22-30-8-9-31-22/h6-7,11-14,16,22H,2-5,8-10H2,1H3,(H,25,26,27)/t16-/m1/s1
InChIKeyXNEHGKJPSHBDRO-MRXNPFEDSA-N
MW479.99 g/mol
LogP3.88
Rot. Bonds7

About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide (PubChem CID 10073865) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide
PubChem CID10073865
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(C3OCCO3)cn2)cc1Cl
InChIInChI=1S/C22H26ClN3O5S/c1-32(28,29)19-7-6-15(11-17(19)23)16(10-14-4-2-3-5-14)21(27)26-20-13-24-18(12-25-20)22-30-8-9-31-22/h6-7,11-14,16,22H,2-5,8-10H2,1H3,(H,25,26,27)/t16-/m1/s1
InChIKeyXNEHGKJPSHBDRO-MRXNPFEDSA-N
XLogP3.88
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide (CID 10073865) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide is CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(C3OCCO3)cn2)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide?
The InChIKey is XNEHGKJPSHBDRO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-32(28,29)19-7-6-15(11-17(19)23)16(10-14-4-2-3-5-14)21(27)26-20-13-24-18(12-25-20)22-30-8-9-31-22/h6-7,11-14,16,22H,2-5,8-10H2,1H3,(H,25,26,27)/t16-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide has a molecular weight of 479.99 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-yl)pyrazin-2-yl]propanamide is sourced from PubChem (CID 10073865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).