(E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid

C18H24N2O7S — CID 2473312

IUPAC(E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCCN2CCCC2=O)c1OC
InChIInChI=1S/C18H24N2O7S/c1-26-14-11-13(6-7-17(22)23)12-15(18(14)27-2)28(24,25)19-8-4-10-20-9-3-5-16(20)21/h6-7,11-12,19H,3-5,8-10H2,1-2H3,(H,22,23)/b7-6+
InChIKeyCDCHSXGCERZKSQ-VOTSOKGWSA-N
MW412.46 g/mol
LogP1.09
Rot. Bonds10

About (E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 2473312) has the molecular formula C18H24N2O7S and a molecular weight of 412.46 g/mol. Its IUPAC name is (E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid
PubChem CID2473312
Molecular FormulaC18H24N2O7S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Name(E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCCN2CCCC2=O)c1OC
InChIInChI=1S/C18H24N2O7S/c1-26-14-11-13(6-7-17(22)23)12-15(18(14)27-2)28(24,25)19-8-4-10-20-9-3-5-16(20)21/h6-7,11-12,19H,3-5,8-10H2,1-2H3,(H,22,23)/b7-6+
InChIKeyCDCHSXGCERZKSQ-VOTSOKGWSA-N
XLogP1.09
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 30878612
(E)-3-[3,4-dimethoxy-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]prop-2-enoic acid
CID 1278640
(Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 2089032
4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid
CID 2769939
2-bromo-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 60732446
1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 1336428
methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate
CID 47081365
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4830724
(E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid
CID 2445224
methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 47081369
2,4-dichloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 3729717

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid (CID 2473312) is (E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCCN2CCCC2=O)c1OC.
What is the InChIKey of (E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is CDCHSXGCERZKSQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H24N2O7S/c1-26-14-11-13(6-7-17(22)23)12-15(18(14)27-2)28(24,25)19-8-4-10-20-9-3-5-16(20)21/h6-7,11-12,19H,3-5,8-10H2,1-2H3,(H,22,23)/b7-6+.
What are the key properties of (E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 412.46 g/mol, XLogP of 1.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 2473312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).