2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide

C19H22ClN3O3S2 — CID 67483008

IUPAC2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2c[nH]c(=S)cn2)cc1Cl
InChIInChI=1S/C19H22ClN3O3S2/c1-28(25,26)16-7-6-13(9-15(16)20)14(8-12-4-2-3-5-12)19(24)23-17-10-22-18(27)11-21-17/h6-7,9-12,14H,2-5,8H2,1H3,(H,22,27)(H,21,23,24)
InChIKeyJUWINYQZQDTUAV-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.50
Rot. Bonds6

About 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide

2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide (PubChem CID 67483008) has the molecular formula C19H22ClN3O3S2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide
PubChem CID67483008
Molecular FormulaC19H22ClN3O3S2
Molecular Weight439.99 g/mol
Exact Mass439.08
IUPAC Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2c[nH]c(=S)cn2)cc1Cl
InChIInChI=1S/C19H22ClN3O3S2/c1-28(25,26)16-7-6-13(9-15(16)20)14(8-12-4-2-3-5-12)19(24)23-17-10-22-18(27)11-21-17/h6-7,9-12,14H,2-5,8H2,1H3,(H,22,27)(H,21,23,24)
InChIKeyJUWINYQZQDTUAV-UHFFFAOYSA-N
XLogP4.50
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide?
The IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide (CID 67483008) is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide.
What is the SMILES notation for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide?
The canonical SMILES for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide is CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2c[nH]c(=S)cn2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide?
The InChIKey is JUWINYQZQDTUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S2/c1-28(25,26)16-7-6-13(9-15(16)20)14(8-12-4-2-3-5-12)19(24)23-17-10-22-18(27)11-21-17/h6-7,9-12,14H,2-5,8H2,1H3,(H,22,27)(H,21,23,24).
What are the key properties of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide?
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide has a molecular weight of 439.99 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide is sourced from PubChem (CID 67483008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).