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

C24H27N5O5S — CID 69011150

IUPAC[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(CNC(=O)C45CCC(NC(=O)O)(CC4)CC5)cnc32)cc1
InChIInChI=1S/C24H27N5O5S/c1-16-2-4-18(5-3-16)35(33,34)29-13-6-19-20(29)25-14-17(27-19)15-26-21(30)23-7-10-24(11-8-23,12-9-23)28-22(31)32/h2-6,13-14,28H,7-12,15H2,1H3,(H,26,30)(H,31,32)
InChIKeyACOXVPMGHPGSFP-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.95
Rot. Bonds6

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

[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid (PubChem CID 69011150) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is [4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid.

Molecular Properties

Compound Name[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
PubChem CID69011150
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(CNC(=O)C45CCC(NC(=O)O)(CC4)CC5)cnc32)cc1
InChIInChI=1S/C24H27N5O5S/c1-16-2-4-18(5-3-16)35(33,34)29-13-6-19-20(29)25-14-17(27-19)15-26-21(30)23-7-10-24(11-8-23,12-9-23)28-22(31)32/h2-6,13-14,28H,7-12,15H2,1H3,(H,26,30)(H,31,32)
InChIKeyACOXVPMGHPGSFP-UHFFFAOYSA-N
XLogP2.95
TPSA143.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
The IUPAC name of [4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid (CID 69011150) is [4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid.
What is the SMILES notation for [4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
The canonical SMILES for [4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid is Cc1ccc(S(=O)(=O)n2ccc3nc(CNC(=O)C45CCC(NC(=O)O)(CC4)CC5)cnc32)cc1.
What is the InChIKey of [4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
The InChIKey is ACOXVPMGHPGSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-16-2-4-18(5-3-16)35(33,34)29-13-6-19-20(29)25-14-17(27-19)15-26-21(30)23-7-10-24(11-8-23,12-9-23)28-22(31)32/h2-6,13-14,28H,7-12,15H2,1H3,(H,26,30)(H,31,32).
What are the key properties of [4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid?
[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid has a molecular weight of 497.58 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid is sourced from PubChem (CID 69011150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).