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

C26H45N3O5S — CID 140684407

IUPACcyclohexyl (3S)-4-acetyl-7-[3-(dimethylsulfamoyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCCC(S(=O)(=O)N(C)C)C3)CC2N(C(=O)OC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C26H45N3O5S/c1-18-17-28(26(31)34-22-10-6-5-7-11-22)25-16-21(13-14-24(25)29(18)19(2)30)20-9-8-12-23(15-20)35(32,33)27(3)4/h18,20-25H,5-17H2,1-4H3/t18-,20?,21?,23?,24?,25?/m0/s1
InChIKeyYDNZTKSKBUCSKK-NRRGQSJOSA-N
MW511.73 g/mol
LogP4.00
Rot. Bonds4

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

cyclohexyl (3S)-4-acetyl-7-[3-(dimethylsulfamoyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684407) has the molecular formula C26H45N3O5S and a molecular weight of 511.73 g/mol. Its IUPAC name is cyclohexyl (3S)-4-acetyl-7-[3-(dimethylsulfamoyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (3S)-4-acetyl-7-[3-(dimethylsulfamoyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684407
Molecular FormulaC26H45N3O5S
Molecular Weight511.73 g/mol
Exact Mass511.31
IUPAC Namecyclohexyl (3S)-4-acetyl-7-[3-(dimethylsulfamoyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCCC(S(=O)(=O)N(C)C)C3)CC2N(C(=O)OC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C26H45N3O5S/c1-18-17-28(26(31)34-22-10-6-5-7-11-22)25-16-21(13-14-24(25)29(18)19(2)30)20-9-8-12-23(15-20)35(32,33)27(3)4/h18,20-25H,5-17H2,1-4H3/t18-,20?,21?,23?,24?,25?/m0/s1
InChIKeyYDNZTKSKBUCSKK-NRRGQSJOSA-N
XLogP4.00
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.73
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3S)-4-acetyl-7-[3-(dimethylsulfamoyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of cyclohexyl (3S)-4-acetyl-7-[3-(dimethylsulfamoyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684407) is cyclohexyl (3S)-4-acetyl-7-[3-(dimethylsulfamoyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for cyclohexyl (3S)-4-acetyl-7-[3-(dimethylsulfamoyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for cyclohexyl (3S)-4-acetyl-7-[3-(dimethylsulfamoyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CCCC(S(=O)(=O)N(C)C)C3)CC2N(C(=O)OC2CCCCC2)C[C@@H]1C.
What is the InChIKey of cyclohexyl (3S)-4-acetyl-7-[3-(dimethylsulfamoyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is YDNZTKSKBUCSKK-NRRGQSJOSA-N. The full InChI is InChI=1S/C26H45N3O5S/c1-18-17-28(26(31)34-22-10-6-5-7-11-22)25-16-21(13-14-24(25)29(18)19(2)30)20-9-8-12-23(15-20)35(32,33)27(3)4/h18,20-25H,5-17H2,1-4H3/t18-,20?,21?,23?,24?,25?/m0/s1.
What are the key properties of cyclohexyl (3S)-4-acetyl-7-[3-(dimethylsulfamoyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
cyclohexyl (3S)-4-acetyl-7-[3-(dimethylsulfamoyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 511.73 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3S)-4-acetyl-7-[3-(dimethylsulfamoyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).