N-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide

C24H37N5O3S — CID 59451048

IUPACN-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C24H37N5O3S/c1-33(31,32)26-16-15-25-23-24(30)29(22-12-8-7-11-21(22)27-23)20-13-17-28(18-14-20)19-9-5-3-2-4-6-10-19/h7-8,11-12,19-20,26H,2-6,9-10,13-18H2,1H3,(H,25,27)
InChIKeyZCWCPBQLVTXBFC-UHFFFAOYSA-N
MW475.66 g/mol
LogP3.11
Rot. Bonds7

About N-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide

N-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide (PubChem CID 59451048) has the molecular formula C24H37N5O3S and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide
PubChem CID59451048
Molecular FormulaC24H37N5O3S
Molecular Weight475.66 g/mol
Exact Mass475.26
IUPAC NameN-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C24H37N5O3S/c1-33(31,32)26-16-15-25-23-24(30)29(22-12-8-7-11-21(22)27-23)20-13-17-28(18-14-20)19-9-5-3-2-4-6-10-19/h7-8,11-12,19-20,26H,2-6,9-10,13-18H2,1H3,(H,25,27)
InChIKeyZCWCPBQLVTXBFC-UHFFFAOYSA-N
XLogP3.11
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide (CID 59451048) is N-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O.
What is the InChIKey of N-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide?
The InChIKey is ZCWCPBQLVTXBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3S/c1-33(31,32)26-16-15-25-23-24(30)29(22-12-8-7-11-21(22)27-23)20-13-17-28(18-14-20)19-9-5-3-2-4-6-10-19/h7-8,11-12,19-20,26H,2-6,9-10,13-18H2,1H3,(H,25,27).
What are the key properties of N-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide?
N-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide has a molecular weight of 475.66 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 59451048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).