N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide

C26H27N5O3S — CID 86300987

IUPACN-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3n2)c1
InChIInChI=1S/C26H27N5O3S/c1-6-23(32)29-19-11-7-10-18(13-19)22-16-28-25-24(30-22)21(15-27-25)17-9-8-12-20(14-17)35(33,34)31(5)26(2,3)4/h6-16H,1H2,2-5H3,(H,27,28)(H,29,32)
InChIKeyFBMQVTKLCHHJLB-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.84
Rot. Bonds6

About N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide

N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide (PubChem CID 86300987) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide
PubChem CID86300987
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC NameN-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3n2)c1
InChIInChI=1S/C26H27N5O3S/c1-6-23(32)29-19-11-7-10-18(13-19)22-16-28-25-24(30-22)21(15-27-25)17-9-8-12-20(14-17)35(33,34)31(5)26(2,3)4/h6-16H,1H2,2-5H3,(H,27,28)(H,29,32)
InChIKeyFBMQVTKLCHHJLB-UHFFFAOYSA-N
XLogP4.84
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.84
H-Bond Donors ≤ 52
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 N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide (CID 86300987) is N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3n2)c1.
What is the InChIKey of N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
The InChIKey is FBMQVTKLCHHJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-6-23(32)29-19-11-7-10-18(13-19)22-16-28-25-24(30-22)21(15-27-25)17-9-8-12-20(14-17)35(33,34)31(5)26(2,3)4/h6-16H,1H2,2-5H3,(H,27,28)(H,29,32).
What are the key properties of N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide?
N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide has a molecular weight of 489.60 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 86300987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).