tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate

C18H20N4O4S — CID 58009783

IUPACtert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NC(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C18H20N4O4S/c1-12-5-7-13(8-6-12)27(24,25)22-10-9-14-16(22)19-11-15(20-14)21-17(23)26-18(2,3)4/h5-11H,1-4H3,(H,20,21,23)
InChIKeyNTMJGYRFMXFNIC-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate

tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate (PubChem CID 58009783) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
PubChem CID58009783
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Nametert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NC(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C18H20N4O4S/c1-12-5-7-13(8-6-12)27(24,25)22-10-9-14-16(22)19-11-15(20-14)21-17(23)26-18(2,3)4/h5-11H,1-4H3,(H,20,21,23)
InChIKeyNTMJGYRFMXFNIC-UHFFFAOYSA-N
XLogP3.32
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate (CID 58009783) is tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate is Cc1ccc(S(=O)(=O)n2ccc3nc(NC(=O)OC(C)(C)C)cnc32)cc1.
What is the InChIKey of tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The InChIKey is NTMJGYRFMXFNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-12-5-7-13(8-6-12)27(24,25)22-10-9-14-16(22)19-11-15(20-14)21-17(23)26-18(2,3)4/h5-11H,1-4H3,(H,20,21,23).
What are the key properties of tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate has a molecular weight of 388.45 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate is sourced from PubChem (CID 58009783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).