2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide

C21H26ClN3O5S2 — CID 77300481

IUPAC2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide
SMILESCc1nc(S(C)(=O)=O)cnc1NC(=O)C(CC1CCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C21H26ClN3O5S2/c1-13-20(23-12-19(24-13)32(3,29)30)25-21(26)16(10-14-6-4-5-7-14)15-8-9-18(17(22)11-15)31(2,27)28/h8-9,11-12,14,16H,4-7,10H2,1-3H3,(H,23,25,26)
InChIKeyOEZDONMYCMTHNL-UHFFFAOYSA-N
MW500.04 g/mol
LogP3.55
Rot. Bonds7

About 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide

2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide (PubChem CID 77300481) has the molecular formula C21H26ClN3O5S2 and a molecular weight of 500.04 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide
PubChem CID77300481
Molecular FormulaC21H26ClN3O5S2
Molecular Weight500.04 g/mol
Exact Mass499.10
IUPAC Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide
SMILESCc1nc(S(C)(=O)=O)cnc1NC(=O)C(CC1CCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C21H26ClN3O5S2/c1-13-20(23-12-19(24-13)32(3,29)30)25-21(26)16(10-14-6-4-5-7-14)15-8-9-18(17(22)11-15)31(2,27)28/h8-9,11-12,14,16H,4-7,10H2,1-3H3,(H,23,25,26)
InChIKeyOEZDONMYCMTHNL-UHFFFAOYSA-N
XLogP3.55
TPSA123.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyrimidin-2-ylpropanamide
CID 22315196
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide
CID 23394564
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[3-(1,3-dihydroxypropan-2-yl)pyrazin-2-yl]propanamide
CID 69361210
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyrimidin-4-ylpropanamide
CID 22315215
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide
CID 10051679
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]propanamide
CID 71169865
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(6-sulfanylidene-1H-pyrazin-3-yl)propanamide
CID 67483008
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-quinolin-2-ylpropanamide
CID 10276120
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide
CID 10345068
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(1-methylpyrazol-3-yl)propanamide
CID 67189693
(2R)-N-[5-(2-amino-1-hydroxy-2-oxoethyl)pyrazin-2-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
CID 10322924
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2Z)-2-hydroxyiminoethyl]pyrazin-2-yl]propanamide
CID 87417750

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide?
The IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide (CID 77300481) is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide.
What is the SMILES notation for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide?
The canonical SMILES for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide is Cc1nc(S(C)(=O)=O)cnc1NC(=O)C(CC1CCCC1)c1ccc(S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide?
The InChIKey is OEZDONMYCMTHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O5S2/c1-13-20(23-12-19(24-13)32(3,29)30)25-21(26)16(10-14-6-4-5-7-14)15-8-9-18(17(22)11-15)31(2,27)28/h8-9,11-12,14,16H,4-7,10H2,1-3H3,(H,23,25,26).
What are the key properties of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide?
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide has a molecular weight of 500.04 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(3-methyl-5-methylsulfonylpyrazin-2-yl)propanamide is sourced from PubChem (CID 77300481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).