ethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate

C22H25NO4S — CID 67084586

IUPACethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(=CC1CCCC1)c1ccc(S(=O)(=O)Cc2cccnc2)cc1
InChIInChI=1S/C22H25NO4S/c1-2-27-22(24)21(14-17-6-3-4-7-17)19-9-11-20(12-10-19)28(25,26)16-18-8-5-13-23-15-18/h5,8-15,17H,2-4,6-7,16H2,1H3
InChIKeyYKZXVTZSMQRLOW-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.19
Rot. Bonds7

About ethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate

ethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate (PubChem CID 67084586) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate
PubChem CID67084586
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Nameethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(=CC1CCCC1)c1ccc(S(=O)(=O)Cc2cccnc2)cc1
InChIInChI=1S/C22H25NO4S/c1-2-27-22(24)21(14-17-6-3-4-7-17)19-9-11-20(12-10-19)28(25,26)16-18-8-5-13-23-15-18/h5,8-15,17H,2-4,6-7,16H2,1H3
InChIKeyYKZXVTZSMQRLOW-UHFFFAOYSA-N
XLogP4.19
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 67084406
ethyl (E)-3-cyclohexyl-2-(4-methylsulfanylphenyl)prop-2-enoate
CID 67084522
3-[(4-methylphenyl)sulfonylmethyl]pyridine
CID 14062684
ethyl (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enoate
CID 67249712
methyl 3-cycloheptyl-2-(4-methylsulfonylphenyl)prop-2-enoate
CID 54500614
4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 87000480
ethyl 2-(5-bromothiophen-2-yl)-3-cyclohexylprop-2-enoate
CID 67484370
ethyl 3-(4-ethylphenyl)-6-[4-(pyridin-3-ylmethylsulfonyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684797
3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 43323278
3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate
CID 55755928
ethyl pyridin-3-ylmethanesulfonate
CID 174906539
ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
CID 77223429

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate (CID 67084586) is ethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate is CCOC(=O)C(=CC1CCCC1)c1ccc(S(=O)(=O)Cc2cccnc2)cc1.
What is the InChIKey of ethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is YKZXVTZSMQRLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-2-27-22(24)21(14-17-6-3-4-7-17)19-9-11-20(12-10-19)28(25,26)16-18-8-5-13-23-15-18/h5,8-15,17H,2-4,6-7,16H2,1H3.
What are the key properties of ethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate?
ethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 399.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopentyl-2-[4-(pyridin-3-ylmethylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 67084586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).