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

C21H24N2O9S2 — CID 6111605

IUPAC(E)-3-[3,4-dimethoxy-5-[(3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC
InChIInChI=1S/C21H24N2O9S2/c1-30-18-12-15(6-7-20(24)25)13-19(21(18)31-2)33(26,27)22-16-4-3-5-17(14-16)34(28,29)23-8-10-32-11-9-23/h3-7,12-14,22H,8-11H2,1-2H3,(H,24,25)/b7-6+
InChIKeyDISQGWYSYWAQLM-VOTSOKGWSA-N
MW512.56 g/mol
LogP1.62
Rot. Bonds9

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

(E)-3-[3,4-dimethoxy-5-[(3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 6111605) has the molecular formula C21H24N2O9S2 and a molecular weight of 512.56 g/mol. Its IUPAC name is (E)-3-[3,4-dimethoxy-5-[(3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,4-dimethoxy-5-[(3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID6111605
Molecular FormulaC21H24N2O9S2
Molecular Weight512.56 g/mol
Exact Mass512.09
IUPAC Name(E)-3-[3,4-dimethoxy-5-[(3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC
InChIInChI=1S/C21H24N2O9S2/c1-30-18-12-15(6-7-20(24)25)13-19(21(18)31-2)33(26,27)22-16-4-3-5-17(14-16)34(28,29)23-8-10-32-11-9-23/h3-7,12-14,22H,8-11H2,1-2H3,(H,24,25)/b7-6+
InChIKeyDISQGWYSYWAQLM-VOTSOKGWSA-N
XLogP1.62
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,4-dimethoxy-5-[(3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 6111605) is (E)-3-[3,4-dimethoxy-5-[(3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,4-dimethoxy-5-[(3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,4-dimethoxy-5-[(3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC.
What is the InChIKey of (E)-3-[3,4-dimethoxy-5-[(3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is DISQGWYSYWAQLM-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H24N2O9S2/c1-30-18-12-15(6-7-20(24)25)13-19(21(18)31-2)33(26,27)22-16-4-3-5-17(14-16)34(28,29)23-8-10-32-11-9-23/h3-7,12-14,22H,8-11H2,1-2H3,(H,24,25)/b7-6+.
What are the key properties of (E)-3-[3,4-dimethoxy-5-[(3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3,4-dimethoxy-5-[(3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 512.56 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-dimethoxy-5-[(3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6111605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).