3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine

C23H24N4O3S — CID 2012760

IUPAC3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1ccc(C)c(S(=O)(=O)c2c(N)n(C[C@@H]3CCCO3)c3nc4ccccc4nc23)c1
InChIInChI=1S/C23H24N4O3S/c1-14-9-10-15(2)19(12-14)31(28,29)21-20-23(26-18-8-4-3-7-17(18)25-20)27(22(21)24)13-16-6-5-11-30-16/h3-4,7-10,12,16H,5-6,11,13,24H2,1-2H3/t16-/m0/s1
InChIKeyJFHYOTANLREDCT-INIZCTEOSA-N
MW436.54 g/mol
LogP3.80
Rot. Bonds4

About 3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine

3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 2012760) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID2012760
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1ccc(C)c(S(=O)(=O)c2c(N)n(C[C@@H]3CCCO3)c3nc4ccccc4nc23)c1
InChIInChI=1S/C23H24N4O3S/c1-14-9-10-15(2)19(12-14)31(28,29)21-20-23(26-18-8-4-3-7-17(18)25-20)27(22(21)24)13-16-6-5-11-30-16/h3-4,7-10,12,16H,5-6,11,13,24H2,1-2H3/t16-/m0/s1
InChIKeyJFHYOTANLREDCT-INIZCTEOSA-N
XLogP3.80
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine with MolForge

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Related Compounds

3-(2,5-dichlorophenyl)sulfonyl-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxalin-2-amine
CID 3978176
3-(2,5-dimethylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]-2H-imidazo[4,5-b]quinoxaline
CID 2018568
4-chloro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
CID 1396309
4-fluoro-N-[3-(4-methylphenyl)sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
CID 1394595
2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 662361
[(2R)-oxolan-2-yl]methyl 2-amino-1-(2,5-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2021017
3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 662022
3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol
CID 1390612
13-[(2R)-butan-2-yl]-14-methyl-17-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2011641
17-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 661838
17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 41079946
2-amino-1-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 661682

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine (CID 2012760) is 3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine is Cc1ccc(C)c(S(=O)(=O)c2c(N)n(C[C@@H]3CCCO3)c3nc4ccccc4nc23)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is JFHYOTANLREDCT-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-14-9-10-15(2)19(12-14)31(28,29)21-20-23(26-18-8-4-3-7-17(18)25-20)27(22(21)24)13-16-6-5-11-30-16/h3-4,7-10,12,16H,5-6,11,13,24H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine?
3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 436.54 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 2012760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).