3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide

C21H22ClN3O3S — CID 90861438

IUPAC3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide
SMILESCS(=O)(=O)c1ccc(C(CC(=O)Nc2ccc(C#N)cn2)C2CCCC2)cc1Cl
InChIInChI=1S/C21H22ClN3O3S/c1-29(27,28)19-8-7-16(10-18(19)22)17(15-4-2-3-5-15)11-21(26)25-20-9-6-14(12-23)13-24-20/h6-10,13,15,17H,2-5,11H2,1H3,(H,24,25,26)
InChIKeyYKQFNSPUEXGNBP-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.31
Rot. Bonds6

About 3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide

3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide (PubChem CID 90861438) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide
PubChem CID90861438
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide
SMILESCS(=O)(=O)c1ccc(C(CC(=O)Nc2ccc(C#N)cn2)C2CCCC2)cc1Cl
InChIInChI=1S/C21H22ClN3O3S/c1-29(27,28)19-8-7-16(10-18(19)22)17(15-4-2-3-5-15)11-21(26)25-20-9-6-14(12-23)13-24-20/h6-10,13,15,17H,2-5,11H2,1H3,(H,24,25,26)
InChIKeyYKQFNSPUEXGNBP-UHFFFAOYSA-N
XLogP4.31
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide?
The IUPAC name of 3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide (CID 90861438) is 3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide.
What is the SMILES notation for 3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide?
The canonical SMILES for 3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide is CS(=O)(=O)c1ccc(C(CC(=O)Nc2ccc(C#N)cn2)C2CCCC2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide?
The InChIKey is YKQFNSPUEXGNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-29(27,28)19-8-7-16(10-18(19)22)17(15-4-2-3-5-15)11-21(26)25-20-9-6-14(12-23)13-24-20/h6-10,13,15,17H,2-5,11H2,1H3,(H,24,25,26).
What are the key properties of 3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide?
3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide has a molecular weight of 431.95 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylsulfonylphenyl)-N-(5-cyano-2-pyridinyl)-3-cyclopentylpropanamide is sourced from PubChem (CID 90861438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).