methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate

C16H21NO6S — CID 47081365

IUPACmethyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H21NO6S/c1-21-13-10-12(6-7-15(18)22-2)11-14(16(13)23-3)24(19,20)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyOVKVKIFZQZGDFW-VOTSOKGWSA-N
MW355.41 g/mol
LogP1.67
Rot. Bonds6

About methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate

methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate (PubChem CID 47081365) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate
PubChem CID47081365
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Namemethyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H21NO6S/c1-21-13-10-12(6-7-15(18)22-2)11-14(16(13)23-3)24(19,20)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyOVKVKIFZQZGDFW-VOTSOKGWSA-N
XLogP1.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 1336428
methyl (Z)-3-[3,4-dimethoxy-5-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]sulfonylphenyl]prop-2-enoate
CID 100840108
methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 47081369
(E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate
CID 2445207
(4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 7901030
(4-chlorophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 2667182
(4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 2667054
methyl (E)-3-[3,4-dimethoxy-5-[[(2S)-3-methylbutan-2-yl]sulfamoyl]phenyl]prop-2-enoate
CID 52510179
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4613238
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2331637
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4279817
methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate
CID 47081370

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate (CID 47081365) is methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate is COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is OVKVKIFZQZGDFW-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-21-13-10-12(6-7-15(18)22-2)11-14(16(13)23-3)24(19,20)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate?
methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 355.41 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 47081365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).