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

C28H31N3O6S — CID 98367466

IUPAC(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)[C@@H](CS(=O)(=O)Cc2ccccc2C)N3)cc1OC
InChIInChI=1S/C28H31N3O6S/c1-18-6-4-5-7-21(18)16-38(34,35)17-24-28(33)31-23-15-20(9-10-22(23)30-24)27(32)29-13-12-19-8-11-25(36-2)26(14-19)37-3/h4-11,14-15,24,30H,12-13,16-17H2,1-3H3,(H,29,32)(H,31,33)/t24-/m1/s1
InChIKeyIYZDHIUSMZRDBZ-XMMPIXPASA-N
MW537.64 g/mol
LogP3.33
Rot. Bonds10

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

(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 98367466) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID98367466
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Name(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)[C@@H](CS(=O)(=O)Cc2ccccc2C)N3)cc1OC
InChIInChI=1S/C28H31N3O6S/c1-18-6-4-5-7-21(18)16-38(34,35)17-24-28(33)31-23-15-20(9-10-22(23)30-24)27(32)29-13-12-19-8-11-25(36-2)26(14-19)37-3/h4-11,14-15,24,30H,12-13,16-17H2,1-3H3,(H,29,32)(H,31,33)/t24-/m1/s1
InChIKeyIYZDHIUSMZRDBZ-XMMPIXPASA-N
XLogP3.33
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20967292
N-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23768568
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-(phenylsulfamoyl)benzamide
CID 2232975
N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 126479889
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 110755855
(2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92906350
3-(tert-butylsulfamoyl)-4-methoxy-N-[2-(2-methylphenyl)ethyl]benzamide
CID 39731063
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255486
N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-3-methylbenzamide
CID 17359975
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N'-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974929
(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46259084
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (CID 98367466) is (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2)NC(=O)[C@@H](CS(=O)(=O)Cc2ccccc2C)N3)cc1OC.
What is the InChIKey of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is IYZDHIUSMZRDBZ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-18-6-4-5-7-21(18)16-38(34,35)17-24-28(33)31-23-15-20(9-10-22(23)30-24)27(32)29-13-12-19-8-11-25(36-2)26(14-19)37-3/h4-11,14-15,24,30H,12-13,16-17H2,1-3H3,(H,29,32)(H,31,33)/t24-/m1/s1.
What are the key properties of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 98367466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).