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

C21H25N3O5S — CID 118317955

IUPACpropan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C21H25N3O5S/c1-13(2)29-21(26)23-12-14(3)24(15(4)25)19-9-8-17(11-20(19)23)16-6-5-7-18(10-16)30(22,27)28/h5-11,13-14H,12H2,1-4H3,(H2,22,27,28)/t14-/m0/s1
InChIKeyGMKVNYNNWHAWJS-AWEZNQCLSA-N
MW431.51 g/mol
LogP3.11
Rot. Bonds3

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

propan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118317955) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118317955
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C21H25N3O5S/c1-13(2)29-21(26)23-12-14(3)24(15(4)25)19-9-8-17(11-20(19)23)16-6-5-7-18(10-16)30(22,27)28/h5-11,13-14H,12H2,1-4H3,(H2,22,27,28)/t14-/m0/s1
InChIKeyGMKVNYNNWHAWJS-AWEZNQCLSA-N
XLogP3.11
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 118317955) is propan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is GMKVNYNNWHAWJS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-13(2)29-21(26)23-12-14(3)24(15(4)25)19-9-8-17(11-20(19)23)16-6-5-7-18(10-16)30(22,27)28/h5-11,13-14H,12H2,1-4H3,(H2,22,27,28)/t14-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118317955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).