[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid

C24H27N5O5S — CID 69011151

IUPAC[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(N(C)C(=O)C45CCC(NC(=O)O)(CC4)CC5)cnc32)cc1
InChIInChI=1S/C24H27N5O5S/c1-16-3-5-17(6-4-16)35(33,34)29-14-7-18-20(29)25-15-19(26-18)28(2)21(30)23-8-11-24(12-9-23,13-10-23)27-22(31)32/h3-7,14-15,27H,8-13H2,1-2H3,(H,31,32)
InChIKeyJLXNGGKMVHIBBE-UHFFFAOYSA-N
MW497.58 g/mol
LogP3.30
Rot. Bonds5

About [4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid

[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid (PubChem CID 69011151) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is [4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid.

Molecular Properties

Compound Name[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
PubChem CID69011151
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(N(C)C(=O)C45CCC(NC(=O)O)(CC4)CC5)cnc32)cc1
InChIInChI=1S/C24H27N5O5S/c1-16-3-5-17(6-4-16)35(33,34)29-14-7-18-20(29)25-15-19(26-18)28(2)21(30)23-8-11-24(12-9-23,13-10-23)27-22(31)32/h3-7,14-15,27H,8-13H2,1-2H3,(H,31,32)
InChIKeyJLXNGGKMVHIBBE-UHFFFAOYSA-N
XLogP3.30
TPSA134.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
The IUPAC name of [4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid (CID 69011151) is [4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid.
What is the SMILES notation for [4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
The canonical SMILES for [4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid is Cc1ccc(S(=O)(=O)n2ccc3nc(N(C)C(=O)C45CCC(NC(=O)O)(CC4)CC5)cnc32)cc1.
What is the InChIKey of [4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
The InChIKey is JLXNGGKMVHIBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-16-3-5-17(6-4-16)35(33,34)29-14-7-18-20(29)25-15-19(26-18)28(2)21(30)23-8-11-24(12-9-23,13-10-23)27-22(31)32/h3-7,14-15,27H,8-13H2,1-2H3,(H,31,32).
What are the key properties of [4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
[4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid has a molecular weight of 497.58 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid is sourced from PubChem (CID 69011151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).