propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C21H36FN3O5S — CID 140684443

IUPACpropan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(S(N)(=O)=O)C(F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C21H36FN3O5S/c1-12(2)30-21(27)24-11-13(3)25(14(4)26)18-7-5-16(10-19(18)24)15-6-8-20(17(22)9-15)31(23,28)29/h12-13,15-20H,5-11H2,1-4H3,(H2,23,28,29)/t13-,15?,16?,17?,18?,19?,20?/m0/s1
InChIKeyZYTJFSHAOWBHFE-HARDYTLKSA-N
MW461.60 g/mol
LogP2.42
Rot. Bonds3

About propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684443) has the molecular formula C21H36FN3O5S and a molecular weight of 461.60 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684443
Molecular FormulaC21H36FN3O5S
Molecular Weight461.60 g/mol
Exact Mass461.24
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(S(N)(=O)=O)C(F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C21H36FN3O5S/c1-12(2)30-21(27)24-11-13(3)25(14(4)26)18-7-5-16(10-19(18)24)15-6-8-20(17(22)9-15)31(23,28)29/h12-13,15-20H,5-11H2,1-4H3,(H2,23,28,29)/t13-,15?,16?,17?,18?,19?,20?/m0/s1
InChIKeyZYTJFSHAOWBHFE-HARDYTLKSA-N
XLogP2.42
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 52.42
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-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684443) is propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CCC(S(N)(=O)=O)C(F)C3)CC2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is ZYTJFSHAOWBHFE-HARDYTLKSA-N. The full InChI is InChI=1S/C21H36FN3O5S/c1-12(2)30-21(27)24-11-13(3)25(14(4)26)18-7-5-16(10-19(18)24)15-6-8-20(17(22)9-15)31(23,28)29/h12-13,15-20H,5-11H2,1-4H3,(H2,23,28,29)/t13-,15?,16?,17?,18?,19?,20?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 461.60 g/mol, XLogP of 2.42, 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-7-(3-fluoro-4-sulfamoylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).