3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

C17H16N4O3S — CID 69376767

IUPAC3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESCS(=O)(=O)Nc1ccnc2[nH]cc(C=C(C(N)=O)c3ccccc3)c12
InChIInChI=1S/C17H16N4O3S/c1-25(23,24)21-14-7-8-19-17-15(14)12(10-20-17)9-13(16(18)22)11-5-3-2-4-6-11/h2-10H,1H3,(H2,18,22)(H2,19,20,21)
InChIKeyITNRAJZAAXQNBF-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.96
Rot. Bonds5

About 3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide

3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (PubChem CID 69376767) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
PubChem CID69376767
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
SMILESCS(=O)(=O)Nc1ccnc2[nH]cc(C=C(C(N)=O)c3ccccc3)c12
InChIInChI=1S/C17H16N4O3S/c1-25(23,24)21-14-7-8-19-17-15(14)12(10-20-17)9-13(16(18)22)11-5-3-2-4-6-11/h2-10H,1H3,(H2,18,22)(H2,19,20,21)
InChIKeyITNRAJZAAXQNBF-UHFFFAOYSA-N
XLogP1.96
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The IUPAC name of 3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide (CID 69376767) is 3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide.
What is the SMILES notation for 3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The canonical SMILES for 3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is CS(=O)(=O)Nc1ccnc2[nH]cc(C=C(C(N)=O)c3ccccc3)c12.
What is the InChIKey of 3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
The InChIKey is ITNRAJZAAXQNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-25(23,24)21-14-7-8-19-17-15(14)12(10-20-17)9-13(16(18)22)11-5-3-2-4-6-11/h2-10H,1H3,(H2,18,22)(H2,19,20,21).
What are the key properties of 3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide?
3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide has a molecular weight of 356.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide is sourced from PubChem (CID 69376767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).