(2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

C26H33N3O4S — CID 92695706

IUPAC(2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCc1cccc(CS(=O)(=O)C[C@H]2Nc3ccc(C(=O)NC4CCCCCCC4)cc3NC2=O)c1
InChIInChI=1S/C26H33N3O4S/c1-18-8-7-9-19(14-18)16-34(32,33)17-24-26(31)29-23-15-20(12-13-22(23)28-24)25(30)27-21-10-5-3-2-4-6-11-21/h7-9,12-15,21,24,28H,2-6,10-11,16-17H2,1H3,(H,27,30)(H,29,31)/t24-/m1/s1
InChIKeyGKTUYTQXSOADDT-XMMPIXPASA-N
MW483.63 g/mol
LogP4.19
Rot. Bonds6

About (2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

(2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 92695706) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is (2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID92695706
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name(2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCc1cccc(CS(=O)(=O)C[C@H]2Nc3ccc(C(=O)NC4CCCCCCC4)cc3NC2=O)c1
InChIInChI=1S/C26H33N3O4S/c1-18-8-7-9-19(14-18)16-34(32,33)17-24-26(31)29-23-15-20(12-13-22(23)28-24)25(30)27-21-10-5-3-2-4-6-11-21/h7-9,12-15,21,24,28H,2-6,10-11,16-17H2,1H3,(H,27,30)(H,29,31)/t24-/m1/s1
InChIKeyGKTUYTQXSOADDT-XMMPIXPASA-N
XLogP4.19
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 126479889
4-N-cycloheptyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046875
N-cyclooctyl-3-methylbenzamide
CID 966011
1-N-cyclopentyl-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109044466
N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4156781
N-cyclohexyl-2-(3-methylphenyl)acetamide
CID 6467373
N-cyclopropyl-3-[(3-methylphenyl)methylamino]benzamide
CID 28658973
N-cyclohexyl-4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
CID 50754249
N-cyclopentyl-3-[(4-methylbenzoyl)amino]benzamide
CID 2221852
N-cyclohexyl-3-(hydroxymethyl)benzamide
CID 91471935
N-cyclohexyl-2-[2-(3-methylphenyl)ethylamino]propanamide
CID 62313383
N-cyclohexyl-5-methylcyclodeca-1,3,5,7,9-pentaene-1-carboxamide
CID 171081015

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of (2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (CID 92695706) is (2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for (2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for (2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is Cc1cccc(CS(=O)(=O)C[C@H]2Nc3ccc(C(=O)NC4CCCCCCC4)cc3NC2=O)c1.
What is the InChIKey of (2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is GKTUYTQXSOADDT-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-18-8-7-9-19(14-18)16-34(32,33)17-24-26(31)29-23-15-20(12-13-22(23)28-24)25(30)27-21-10-5-3-2-4-6-11-21/h7-9,12-15,21,24,28H,2-6,10-11,16-17H2,1H3,(H,27,30)(H,29,31)/t24-/m1/s1.
What are the key properties of (2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
(2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 483.63 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 92695706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).