4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide

C23H20N4O5S — CID 10322199

IUPAC4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide
SMILESCOc1cc(OC)c(-c2nc3ncccc3[nH]2)cc1/C=C/C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H20N4O5S/c1-31-20-13-21(32-2)17(22-26-18-4-3-11-25-23(18)27-22)12-15(20)7-10-19(28)14-5-8-16(9-6-14)33(24,29)30/h3-13H,1-2H3,(H2,24,29,30)(H,25,26,27)/b10-7+
InChIKeyDXRGKPJBMIHBNE-JXMROGBWSA-N
MW464.50 g/mol
LogP3.19
Rot. Bonds7

About 4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide

4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide (PubChem CID 10322199) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide
PubChem CID10322199
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide
SMILESCOc1cc(OC)c(-c2nc3ncccc3[nH]2)cc1/C=C/C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H20N4O5S/c1-31-20-13-21(32-2)17(22-26-18-4-3-11-25-23(18)27-22)12-15(20)7-10-19(28)14-5-8-16(9-6-14)33(24,29)30/h3-13H,1-2H3,(H2,24,29,30)(H,25,26,27)/b10-7+
InChIKeyDXRGKPJBMIHBNE-JXMROGBWSA-N
XLogP3.19
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.19
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 4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide?
The IUPAC name of 4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide (CID 10322199) is 4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide?
The canonical SMILES for 4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide is COc1cc(OC)c(-c2nc3ncccc3[nH]2)cc1/C=C/C(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide?
The InChIKey is DXRGKPJBMIHBNE-JXMROGBWSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-31-20-13-21(32-2)17(22-26-18-4-3-11-25-23(18)27-22)12-15(20)7-10-19(28)14-5-8-16(9-6-14)33(24,29)30/h3-13H,1-2H3,(H2,24,29,30)(H,25,26,27)/b10-7+.
What are the key properties of 4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide?
4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide has a molecular weight of 464.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide is sourced from PubChem (CID 10322199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).