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

C17H16N4O3S — CID 69377008

IUPAC2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESCS(=O)(=O)Nc1ccc(C(=Cc2c[nH]c3ncccc23)C(N)=O)cc1
InChIInChI=1S/C17H16N4O3S/c1-25(23,24)21-13-6-4-11(5-7-13)15(16(18)22)9-12-10-20-17-14(12)3-2-8-19-17/h2-10,21H,1H3,(H2,18,22)(H,19,20)
InChIKeyOXHJQBIZRUAWSV-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.96
Rot. Bonds5

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

2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (PubChem CID 69377008) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
PubChem CID69377008
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESCS(=O)(=O)Nc1ccc(C(=Cc2c[nH]c3ncccc23)C(N)=O)cc1
InChIInChI=1S/C17H16N4O3S/c1-25(23,24)21-13-6-4-11(5-7-13)15(16(18)22)9-12-10-20-17-14(12)3-2-8-19-17/h2-10,21H,1H3,(H2,18,22)(H,19,20)
InChIKeyOXHJQBIZRUAWSV-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 2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of 2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (CID 69377008) is 2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for 2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for 2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is CS(=O)(=O)Nc1ccc(C(=Cc2c[nH]c3ncccc23)C(N)=O)cc1.
What is the InChIKey of 2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is OXHJQBIZRUAWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-25(23,24)21-13-6-4-11(5-7-13)15(16(18)22)9-12-10-20-17-14(12)3-2-8-19-17/h2-10,21H,1H3,(H2,18,22)(H,19,20).
What are the key properties of 2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-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 2-[4-(methanesulfonamido)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 69377008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).