propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate

C22H27N3O5S — CID 118079199

IUPACpropan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2cc(N)c(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H27N3O5S/c1-13(2)30-22(27)24-12-14(3)25(15(4)26)21-11-19(23)18(10-20(21)24)16-6-8-17(9-7-16)31(5,28)29/h6-11,13-14H,12,23H2,1-5H3/t14-/m0/s1
InChIKeyZVNKSWMAQKJZIN-AWEZNQCLSA-N
MW445.54 g/mol
LogP3.45
Rot. Bonds3

About propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118079199) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118079199
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Namepropan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2cc(N)c(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H27N3O5S/c1-13(2)30-22(27)24-12-14(3)25(15(4)26)21-11-19(23)18(10-20(21)24)16-6-8-17(9-7-16)31(5,28)29/h6-11,13-14H,12,23H2,1-5H3/t14-/m0/s1
InChIKeyZVNKSWMAQKJZIN-AWEZNQCLSA-N
XLogP3.45
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate 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 propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 118079199) is propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2cc(N)c(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is ZVNKSWMAQKJZIN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-13(2)30-22(27)24-12-14(3)25(15(4)26)21-11-19(23)18(10-20(21)24)16-6-8-17(9-7-16)31(5,28)29/h6-11,13-14H,12,23H2,1-5H3/t14-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118079199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).