N-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide

C20H21BrN4O3S — CID 59540618

IUPACN-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC(C)(C)C(=O)c1c[nH]c2ncc(Br)nc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21BrN4O3S/c1-4-10-25(29(27,28)14-8-6-5-7-9-14)13-20(2,3)18(26)15-11-22-19-17(15)24-16(21)12-23-19/h4-9,11-12H,1,10,13H2,2-3H3,(H,22,23)
InChIKeyWANJGGQMJYGXQD-UHFFFAOYSA-N
MW477.38 g/mol
LogP3.81
Rot. Bonds8

About N-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide

N-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 59540618) has the molecular formula C20H21BrN4O3S and a molecular weight of 477.38 g/mol. Its IUPAC name is N-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID59540618
Molecular FormulaC20H21BrN4O3S
Molecular Weight477.38 g/mol
Exact Mass476.05
IUPAC NameN-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC(C)(C)C(=O)c1c[nH]c2ncc(Br)nc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21BrN4O3S/c1-4-10-25(29(27,28)14-8-6-5-7-9-14)13-20(2,3)18(26)15-11-22-19-17(15)24-16(21)12-23-19/h4-9,11-12H,1,10,13H2,2-3H3,(H,22,23)
InChIKeyWANJGGQMJYGXQD-UHFFFAOYSA-N
XLogP3.81
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide (CID 59540618) is N-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(CC(C)(C)C(=O)c1c[nH]c2ncc(Br)nc12)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is WANJGGQMJYGXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3S/c1-4-10-25(29(27,28)14-8-6-5-7-9-14)13-20(2,3)18(26)15-11-22-19-17(15)24-16(21)12-23-19/h4-9,11-12H,1,10,13H2,2-3H3,(H,22,23).
What are the key properties of N-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide?
N-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 477.38 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromo-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethyl-3-oxopropyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 59540618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).