2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide

C22H22F2N2O3S — CID 123290065

IUPAC2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide
SMILESO=C(Nc1ccccn1)C(=CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C22H22F2N2O3S/c23-19-12-14(13-20(19)24)11-18(22(27)26-21-3-1-2-10-25-21)15-4-6-16(7-5-15)30(28,29)17-8-9-17/h1-7,10-11,14,17,19-20H,8-9,12-13H2,(H,25,26,27)/t14?,19-,20+
InChIKeyDRJGKLMVJXIFRQ-DIJDEUIISA-N
MW432.49 g/mol
LogP4.13
Rot. Bonds6

About 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide

2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide (PubChem CID 123290065) has the molecular formula C22H22F2N2O3S and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide
PubChem CID123290065
Molecular FormulaC22H22F2N2O3S
Molecular Weight432.49 g/mol
Exact Mass432.13
IUPAC Name2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide
SMILESO=C(Nc1ccccn1)C(=CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C22H22F2N2O3S/c23-19-12-14(13-20(19)24)11-18(22(27)26-21-3-1-2-10-25-21)15-4-6-16(7-5-15)30(28,29)17-8-9-17/h1-7,10-11,14,17,19-20H,8-9,12-13H2,(H,25,26,27)/t14?,19-,20+
InChIKeyDRJGKLMVJXIFRQ-DIJDEUIISA-N
XLogP4.13
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide?
The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide (CID 123290065) is 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide?
The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide is O=C(Nc1ccccn1)C(=CC1C[C@@H](F)[C@@H](F)C1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide?
The InChIKey is DRJGKLMVJXIFRQ-DIJDEUIISA-N. The full InChI is InChI=1S/C22H22F2N2O3S/c23-19-12-14(13-20(19)24)11-18(22(27)26-21-3-1-2-10-25-21)15-4-6-16(7-5-15)30(28,29)17-8-9-17/h1-7,10-11,14,17,19-20H,8-9,12-13H2,(H,25,26,27)/t14?,19-,20+.
What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide?
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide has a molecular weight of 432.49 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 123290065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).