ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate

C16H21NO4S — CID 77199749

IUPACethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C16H21NO4S/c1-2-21-16(18)10-9-14-7-6-8-15(13-14)22(19,20)17-11-4-3-5-12-17/h6-10,13H,2-5,11-12H2,1H3
InChIKeyWKAPLHSSNRGSOM-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.44
Rot. Bonds5

About ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate

ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate (PubChem CID 77199749) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
PubChem CID77199749
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Nameethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C16H21NO4S/c1-2-21-16(18)10-9-14-7-6-8-15(13-14)22(19,20)17-11-4-3-5-12-17/h6-10,13H,2-5,11-12H2,1H3
InChIKeyWKAPLHSSNRGSOM-UHFFFAOYSA-N
XLogP2.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-piperidin-1-ylphenyl)prop-2-enoate
CID 169480960
ethyl 3-(3-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 169480918
ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate
CID 169480983
ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate
CID 27902482
[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2364146
(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954495
ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate
CID 3125857
(E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 66872579
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
(E)-3-(3-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926226
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2078749

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate (CID 77199749) is ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate is CCOC(=O)C=Cc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is WKAPLHSSNRGSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-2-21-16(18)10-9-14-7-6-8-15(13-14)22(19,20)17-11-4-3-5-12-17/h6-10,13H,2-5,11-12H2,1H3.
What are the key properties of ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate?
ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 323.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 77199749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).