4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol

C20H21N5O3S — CID 67344566

IUPAC4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(n2nnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
InChIInChI=1S/C20H21N5O3S/c1-20(26)10-7-14(8-11-20)25-18-16-9-12-24(19(16)21-13-17(18)22-23-25)29(27,28)15-5-3-2-4-6-15/h2-6,9,12-14,26H,7-8,10-11H2,1H3
InChIKeyKCGFKWHQBOJDKX-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.88
Rot. Bonds3

About 4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol

4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol (PubChem CID 67344566) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol
PubChem CID67344566
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(n2nnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
InChIInChI=1S/C20H21N5O3S/c1-20(26)10-7-14(8-11-20)25-18-16-9-12-24(19(16)21-13-17(18)22-23-25)29(27,28)15-5-3-2-4-6-15/h2-6,9,12-14,26H,7-8,10-11H2,1H3
InChIKeyKCGFKWHQBOJDKX-UHFFFAOYSA-N
XLogP2.88
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol (CID 67344566) is 4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol is CC1(O)CCC(n2nnc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1.
What is the InChIKey of 4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol?
The InChIKey is KCGFKWHQBOJDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-20(26)10-7-14(8-11-20)25-18-16-9-12-24(19(16)21-13-17(18)22-23-25)29(27,28)15-5-3-2-4-6-15/h2-6,9,12-14,26H,7-8,10-11H2,1H3.
What are the key properties of 4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol?
4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol has a molecular weight of 411.49 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(benzenesulfonyl)-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 67344566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).