(E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid

C22H26N2O8S2 — CID 2445653

IUPAC(E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC
InChIInChI=1S/C22H26N2O8S2/c1-31-19-14-16(6-11-21(25)26)15-20(22(19)32-2)33(27,28)23-17-7-9-18(10-8-17)34(29,30)24-12-4-3-5-13-24/h6-11,14-15,23H,3-5,12-13H2,1-2H3,(H,25,26)/b11-6+
InChIKeyUOQLYYHJMZEIQC-IZZDOVSWSA-N
MW510.59 g/mol
LogP2.78
Rot. Bonds9

About (E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 2445653) has the molecular formula C22H26N2O8S2 and a molecular weight of 510.59 g/mol. Its IUPAC name is (E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID2445653
Molecular FormulaC22H26N2O8S2
Molecular Weight510.59 g/mol
Exact Mass510.11
IUPAC Name(E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC
InChIInChI=1S/C22H26N2O8S2/c1-31-19-14-16(6-11-21(25)26)15-20(22(19)32-2)33(27,28)23-17-7-9-18(10-8-17)34(29,30)24-12-4-3-5-13-24/h6-11,14-15,23H,3-5,12-13H2,1-2H3,(H,25,26)/b11-6+
InChIKeyUOQLYYHJMZEIQC-IZZDOVSWSA-N
XLogP2.78
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 2445653) is (E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC.
What is the InChIKey of (E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is UOQLYYHJMZEIQC-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H26N2O8S2/c1-31-19-14-16(6-11-21(25)26)15-20(22(19)32-2)33(27,28)23-17-7-9-18(10-8-17)34(29,30)24-12-4-3-5-13-24/h6-11,14-15,23H,3-5,12-13H2,1-2H3,(H,25,26)/b11-6+.
What are the key properties of (E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 510.59 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-dimethoxy-5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 2445653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).