1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C16H30N4O3S — CID 140684873

IUPAC1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCCCC2N(S(=O)(=O)C2CN(C)C(C)N2)C[C@@H]1C
InChIInChI=1S/C16H30N4O3S/c1-11-9-19(24(22,23)16-10-18(4)12(2)17-16)14-7-5-6-8-15(14)20(11)13(3)21/h11-12,14-17H,5-10H2,1-4H3/t11-,12?,14?,15?,16?/m0/s1
InChIKeyOWGIOWPYCUBDEN-PRWWTULLSA-N
MW358.51 g/mol
LogP0.39
Rot. Bonds2

About 1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684873) has the molecular formula C16H30N4O3S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684873
Molecular FormulaC16H30N4O3S
Molecular Weight358.51 g/mol
Exact Mass358.20
IUPAC Name1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCCCC2N(S(=O)(=O)C2CN(C)C(C)N2)C[C@@H]1C
InChIInChI=1S/C16H30N4O3S/c1-11-9-19(24(22,23)16-10-18(4)12(2)17-16)14-7-5-6-8-15(14)20(11)13(3)21/h11-12,14-17H,5-10H2,1-4H3/t11-,12?,14?,15?,16?/m0/s1
InChIKeyOWGIOWPYCUBDEN-PRWWTULLSA-N
XLogP0.39
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684873) is 1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCCCC2N(S(=O)(=O)C2CN(C)C(C)N2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is OWGIOWPYCUBDEN-PRWWTULLSA-N. The full InChI is InChI=1S/C16H30N4O3S/c1-11-9-19(24(22,23)16-10-18(4)12(2)17-16)14-7-5-6-8-15(14)20(11)13(3)21/h11-12,14-17H,5-10H2,1-4H3/t11-,12?,14?,15?,16?/m0/s1.
What are the key properties of 1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 358.51 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(1,2-dimethylimidazolidin-4-yl)sulfonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).