2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

C22H18N4O4S — CID 69376605

IUPAC2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESNS(=O)(=O)c1ccc(Nc2ccc3c(C=C(C(=O)O)c4ccccc4)c[nH]c3n2)cc1
InChIInChI=1S/C22H18N4O4S/c23-31(29,30)17-8-6-16(7-9-17)25-20-11-10-18-15(13-24-21(18)26-20)12-19(22(27)28)14-4-2-1-3-5-14/h1-13H,(H,27,28)(H2,23,29,30)(H2,24,25,26)
InChIKeyREAGMSXCMDHSHD-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.58
Rot. Bonds6

About 2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid

2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (PubChem CID 69376605) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
PubChem CID69376605
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
SMILESNS(=O)(=O)c1ccc(Nc2ccc3c(C=C(C(=O)O)c4ccccc4)c[nH]c3n2)cc1
InChIInChI=1S/C22H18N4O4S/c23-31(29,30)17-8-6-16(7-9-17)25-20-11-10-18-15(13-24-21(18)26-20)12-19(22(27)28)14-4-2-1-3-5-14/h1-13H,(H,27,28)(H2,23,29,30)(H2,24,25,26)
InChIKeyREAGMSXCMDHSHD-UHFFFAOYSA-N
XLogP3.58
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of 2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid (CID 69376605) is 2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is NS(=O)(=O)c1ccc(Nc2ccc3c(C=C(C(=O)O)c4ccccc4)c[nH]c3n2)cc1.
What is the InChIKey of 2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is REAGMSXCMDHSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c23-31(29,30)17-8-6-16(7-9-17)25-20-11-10-18-15(13-24-21(18)26-20)12-19(22(27)28)14-4-2-1-3-5-14/h1-13H,(H,27,28)(H2,23,29,30)(H2,24,25,26).
What are the key properties of 2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid?
2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 434.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 69376605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).