1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone

C35H37N5O3S — CID 58557236

IUPAC1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)C4CCC(N(Cc5ccccc5)Cc5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C35H37N5O3S/c1-26-12-18-31(19-13-26)44(42,43)40-21-20-32-35(40)37-23-34(38-32)36-22-33(41)29-14-16-30(17-15-29)39(24-27-8-4-2-5-9-27)25-28-10-6-3-7-11-28/h2-13,18-21,23,29-30H,14-17,22,24-25H2,1H3,(H,36,38)
InChIKeyHKIMGMGFZXCLNO-UHFFFAOYSA-N
MW607.78 g/mol
LogP6.22
Rot. Bonds11

About 1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone

1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone (PubChem CID 58557236) has the molecular formula C35H37N5O3S and a molecular weight of 607.78 g/mol. Its IUPAC name is 1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone.

Molecular Properties

Compound Name1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone
PubChem CID58557236
Molecular FormulaC35H37N5O3S
Molecular Weight607.78 g/mol
Exact Mass607.26
IUPAC Name1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)C4CCC(N(Cc5ccccc5)Cc5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C35H37N5O3S/c1-26-12-18-31(19-13-26)44(42,43)40-21-20-32-35(40)37-23-34(38-32)36-22-33(41)29-14-16-30(17-15-29)39(24-27-8-4-2-5-9-27)25-28-10-6-3-7-11-28/h2-13,18-21,23,29-30H,14-17,22,24-25H2,1H3,(H,36,38)
InChIKeyHKIMGMGFZXCLNO-UHFFFAOYSA-N
XLogP6.22
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone?
The IUPAC name of 1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone (CID 58557236) is 1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone.
What is the SMILES notation for 1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone?
The canonical SMILES for 1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone is Cc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)C4CCC(N(Cc5ccccc5)Cc5ccccc5)CC4)cnc32)cc1.
What is the InChIKey of 1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone?
The InChIKey is HKIMGMGFZXCLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O3S/c1-26-12-18-31(19-13-26)44(42,43)40-21-20-32-35(40)37-23-34(38-32)36-22-33(41)29-14-16-30(17-15-29)39(24-27-8-4-2-5-9-27)25-28-10-6-3-7-11-28/h2-13,18-21,23,29-30H,14-17,22,24-25H2,1H3,(H,36,38).
What are the key properties of 1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone?
1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone has a molecular weight of 607.78 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dibenzylamino)cyclohexyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone is sourced from PubChem (CID 58557236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).