2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol

C22H24N4O3S — CID 67325785

IUPAC2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol
SMILESO=S(=O)(c1ccccc1)n1cc(C2CCCCC2)c2c3nc(CCO)[nH]c3cnc21
InChIInChI=1S/C22H24N4O3S/c27-12-11-19-24-18-13-23-22-20(21(18)25-19)17(15-7-3-1-4-8-15)14-26(22)30(28,29)16-9-5-2-6-10-16/h2,5-6,9-10,13-15,27H,1,3-4,7-8,11-12H2,(H,24,25)
InChIKeyMRQLFSAGSQSSIS-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.73
Rot. Bonds5

About 2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol

2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol (PubChem CID 67325785) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol.

Molecular Properties

Compound Name2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol
PubChem CID67325785
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol
SMILESO=S(=O)(c1ccccc1)n1cc(C2CCCCC2)c2c3nc(CCO)[nH]c3cnc21
InChIInChI=1S/C22H24N4O3S/c27-12-11-19-24-18-13-23-22-20(21(18)25-19)17(15-7-3-1-4-8-15)14-26(22)30(28,29)16-9-5-2-6-10-16/h2,5-6,9-10,13-15,27H,1,3-4,7-8,11-12H2,(H,24,25)
InChIKeyMRQLFSAGSQSSIS-UHFFFAOYSA-N
XLogP3.73
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol?
The IUPAC name of 2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol (CID 67325785) is 2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol.
What is the SMILES notation for 2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol?
The canonical SMILES for 2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol is O=S(=O)(c1ccccc1)n1cc(C2CCCCC2)c2c3nc(CCO)[nH]c3cnc21.
What is the InChIKey of 2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol?
The InChIKey is MRQLFSAGSQSSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c27-12-11-19-24-18-13-23-22-20(21(18)25-19)17(15-7-3-1-4-8-15)14-26(22)30(28,29)16-9-5-2-6-10-16/h2,5-6,9-10,13-15,27H,1,3-4,7-8,11-12H2,(H,24,25).
What are the key properties of 2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol?
2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol has a molecular weight of 424.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(benzenesulfonyl)-12-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]ethanol is sourced from PubChem (CID 67325785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).