1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid

C17H21NO8S — CID 1336428

IUPAC1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1OC
InChIInChI=1S/C17H21NO8S/c1-25-13-9-11(3-4-15(19)20)10-14(16(13)26-2)27(23,24)18-7-5-12(6-8-18)17(21)22/h3-4,9-10,12H,5-8H2,1-2H3,(H,19,20)(H,21,22)/b4-3+
InChIKeyGQIBQQLWRFNJJK-ONEGZZNKSA-N
MW399.42 g/mol
LogP1.29
Rot. Bonds7

About 1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid

1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 1336428) has the molecular formula C17H21NO8S and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID1336428
Molecular FormulaC17H21NO8S
Molecular Weight399.42 g/mol
Exact Mass399.10
IUPAC Name1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1OC
InChIInChI=1S/C17H21NO8S/c1-25-13-9-11(3-4-15(19)20)10-14(16(13)26-2)27(23,24)18-7-5-12(6-8-18)17(21)22/h3-4,9-10,12H,5-8H2,1-2H3,(H,19,20)(H,21,22)/b4-3+
InChIKeyGQIBQQLWRFNJJK-ONEGZZNKSA-N
XLogP1.29
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate
CID 47081365
(E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid
CID 2445224
3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 71902676
(E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate
CID 2445207
1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 16645322
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068483
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
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845
(E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid
CID 2473312
(E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid
CID 1278640
(E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 16642404

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid (CID 1336428) is 1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1OC.
What is the InChIKey of 1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is GQIBQQLWRFNJJK-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H21NO8S/c1-25-13-9-11(3-4-15(19)20)10-14(16(13)26-2)27(23,24)18-7-5-12(6-8-18)17(21)22/h3-4,9-10,12H,5-8H2,1-2H3,(H,19,20)(H,21,22)/b4-3+.
What are the key properties of 1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid?
1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 399.42 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 1336428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).