(E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

C22H28N2O8S2 — CID 6216488

IUPAC(E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)c1
InChIInChI=1S/C22H28N2O8S2/c1-6-24(7-2)34(29,30)17-10-8-15(3)18(14-17)23-33(27,28)20-13-16(9-11-21(25)26)12-19(31-4)22(20)32-5/h8-14,23H,6-7H2,1-5H3,(H,25,26)/b11-9+
InChIKeyJRZBNJXTGNHTDM-PKNBQFBNSA-N
MW512.61 g/mol
LogP2.94
Rot. Bonds11

About (E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 6216488) has the molecular formula C22H28N2O8S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is (E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID6216488
Molecular FormulaC22H28N2O8S2
Molecular Weight512.61 g/mol
Exact Mass512.13
IUPAC Name(E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)c1
InChIInChI=1S/C22H28N2O8S2/c1-6-24(7-2)34(29,30)17-10-8-15(3)18(14-17)23-33(27,28)20-13-16(9-11-21(25)26)12-19(31-4)22(20)32-5/h8-14,23H,6-7H2,1-5H3,(H,25,26)/b11-9+
InChIKeyJRZBNJXTGNHTDM-PKNBQFBNSA-N
XLogP2.94
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 4969110
(E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2086855
methyl 4-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]benzoate
CID 24510131
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 7688966
(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375261
(E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 30284590
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 7688971
3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4830724
(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26657138
(Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 2089032
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3,4,5-trimethoxybenzamide
CID 2913924
N,N-diethyl-3-(methanesulfonamido)-4-methylbenzenesulfonamide
CID 167869389

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 6216488) is (E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is CCN(CC)S(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)c1.
What is the InChIKey of (E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is JRZBNJXTGNHTDM-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H28N2O8S2/c1-6-24(7-2)34(29,30)17-10-8-15(3)18(14-17)23-33(27,28)20-13-16(9-11-21(25)26)12-19(31-4)22(20)32-5/h8-14,23H,6-7H2,1-5H3,(H,25,26)/b11-9+.
What are the key properties of (E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 512.61 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 6216488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).