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

C24H29N3O5S — CID 118081048

IUPACcyclohexyl (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)OC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C24H29N3O5S/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/h6-7,10-14,16,20H,3-5,8-9,15H2,1-2H3,(H2,25,30,31)/t16-/m0/s1
InChIKeyPQANXXXDAAYJCL-INIZCTEOSA-N
MW471.58 g/mol
LogP4.03
Rot. Bonds3

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

cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118081048) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118081048
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Namecyclohexyl (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)OC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C24H29N3O5S/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/h6-7,10-14,16,20H,3-5,8-9,15H2,1-2H3,(H2,25,30,31)/t16-/m0/s1
InChIKeyPQANXXXDAAYJCL-INIZCTEOSA-N
XLogP4.03
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.03
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-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 118081048) is cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for cyclohexyl (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)OC2CCCCC2)C[C@@H]1C.
What is the InChIKey of cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is PQANXXXDAAYJCL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N3O5S/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/h6-7,10-14,16,20H,3-5,8-9,15H2,1-2H3,(H2,25,30,31)/t16-/m0/s1.
What are the key properties of cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 4.03, 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-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118081048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).