methyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate

C18H19NO4S — CID 132565321

IUPACmethyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate
SMILESCCC(c1ccccc1/C=C/C(=O)OC)S(=O)(=O)c1ccccn1
InChIInChI=1S/C18H19NO4S/c1-3-16(24(21,22)17-10-6-7-13-19-17)15-9-5-4-8-14(15)11-12-18(20)23-2/h4-13,16H,3H2,1-2H3/b12-11+
InChIKeyKWHQZADMJMTEKI-VAWYXSNFSA-N
MW345.42 g/mol
LogP3.19
Rot. Bonds6

About methyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate

methyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate (PubChem CID 132565321) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate
PubChem CID132565321
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate
SMILESCCC(c1ccccc1/C=C/C(=O)OC)S(=O)(=O)c1ccccn1
InChIInChI=1S/C18H19NO4S/c1-3-16(24(21,22)17-10-6-7-13-19-17)15-9-5-4-8-14(15)11-12-18(20)23-2/h4-13,16H,3H2,1-2H3/b12-11+
InChIKeyKWHQZADMJMTEKI-VAWYXSNFSA-N
XLogP3.19
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.19
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

methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
CID 139622680
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
butyl (E)-3-[2-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoate
CID 135059528
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate
CID 14143898
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate
CID 90028431
methyl (E)-3-[3-[(E)-3-butoxy-3-oxoprop-1-enyl]-2-pyridin-2-ylsulfinylphenyl]prop-2-enoate
CID 135064350
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate
CID 169479779
(2R)-N-(3-methoxypropyl)-2-pyridin-2-ylsulfonylpropanamide
CID 94149721

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate (CID 132565321) is methyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate is CCC(c1ccccc1/C=C/C(=O)OC)S(=O)(=O)c1ccccn1.
What is the InChIKey of methyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate?
The InChIKey is KWHQZADMJMTEKI-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-3-16(24(21,22)17-10-6-7-13-19-17)15-9-5-4-8-14(15)11-12-18(20)23-2/h4-13,16H,3H2,1-2H3/b12-11+.
What are the key properties of methyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate?
methyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate has a molecular weight of 345.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(1-pyridin-2-ylsulfonylpropyl)phenyl]prop-2-enoate is sourced from PubChem (CID 132565321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).