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

C24H41N3O5S — CID 140684417

IUPACcyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCCC(S(N)(=O)=O)C3)CC2N(C(=O)OC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C24H41N3O5S/c1-16-15-26(24(29)32-20-8-4-3-5-9-20)23-14-19(11-12-22(23)27(16)17(2)28)18-7-6-10-21(13-18)33(25,30)31/h16,18-23H,3-15H2,1-2H3,(H2,25,30,31)/t16-,18?,19?,21?,22?,23?/m0/s1
InChIKeyASIPZRRTCLLZLO-ZXLPQJLBSA-N
MW483.68 g/mol
LogP3.39
Rot. Bonds3

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

cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684417) has the molecular formula C24H41N3O5S and a molecular weight of 483.68 g/mol. Its IUPAC name is cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684417
Molecular FormulaC24H41N3O5S
Molecular Weight483.68 g/mol
Exact Mass483.28
IUPAC Namecyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCCC(S(N)(=O)=O)C3)CC2N(C(=O)OC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C24H41N3O5S/c1-16-15-26(24(29)32-20-8-4-3-5-9-20)23-14-19(11-12-22(23)27(16)17(2)28)18-7-6-10-21(13-18)33(25,30)31/h16,18-23H,3-15H2,1-2H3,(H2,25,30,31)/t16-,18?,19?,21?,22?,23?/m0/s1
InChIKeyASIPZRRTCLLZLO-ZXLPQJLBSA-N
XLogP3.39
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684417) is cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CCCC(S(N)(=O)=O)C3)CC2N(C(=O)OC2CCCCC2)C[C@@H]1C.
What is the InChIKey of cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is ASIPZRRTCLLZLO-ZXLPQJLBSA-N. The full InChI is InChI=1S/C24H41N3O5S/c1-16-15-26(24(29)32-20-8-4-3-5-9-20)23-14-19(11-12-22(23)27(16)17(2)28)18-7-6-10-21(13-18)33(25,30)31/h16,18-23H,3-15H2,1-2H3,(H2,25,30,31)/t16-,18?,19?,21?,22?,23?/m0/s1.
What are the key properties of cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 483.68 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).