methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate

C24H24N2O6S2 — CID 134935183

IUPACmethyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
SMILESCOC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H24N2O6S2/c1-17-8-12-19(13-9-17)33(28,29)25-16-23(24(27)32-3)26(22-7-5-4-6-21(22)25)34(30,31)20-14-10-18(2)11-15-20/h4-15,23H,16H2,1-3H3/t23-/m1/s1
InChIKeyTWTLIJNYXCIVAO-HSZRJFAPSA-N
MW500.60 g/mol
LogP3.25
Rot. Bonds5

About methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate

methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate (PubChem CID 134935183) has the molecular formula C24H24N2O6S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
PubChem CID134935183
Molecular FormulaC24H24N2O6S2
Molecular Weight500.60 g/mol
Exact Mass500.11
IUPAC Namemethyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
SMILESCOC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H24N2O6S2/c1-17-8-12-19(13-9-17)33(28,29)25-16-23(24(27)32-3)26(22-7-5-4-6-21(22)25)34(30,31)20-14-10-18(2)11-15-20/h4-15,23H,16H2,1-3H3/t23-/m1/s1
InChIKeyTWTLIJNYXCIVAO-HSZRJFAPSA-N
XLogP3.25
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate?
The IUPAC name of methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate (CID 134935183) is methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate.
What is the SMILES notation for methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate?
The canonical SMILES for methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate is COC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate?
The InChIKey is TWTLIJNYXCIVAO-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24N2O6S2/c1-17-8-12-19(13-9-17)33(28,29)25-16-23(24(27)32-3)26(22-7-5-4-6-21(22)25)34(30,31)20-14-10-18(2)11-15-20/h4-15,23H,16H2,1-3H3/t23-/m1/s1.
What are the key properties of methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate?
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate is sourced from PubChem (CID 134935183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).