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

C21H22N4O3S — CID 67343451

IUPAC[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol
SMILESO=S(=O)(c1ccccc1)n1ccc2c3c(cnc21)ncn3C1CCC(CO)CC1
InChIInChI=1S/C21H22N4O3S/c26-13-15-6-8-16(9-7-15)24-14-23-19-12-22-21-18(20(19)24)10-11-25(21)29(27,28)17-4-2-1-3-5-17/h1-5,10-12,14-16,26H,6-9,13H2
InChIKeyQGASPWLVXNOQKX-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.35
Rot. Bonds4

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

[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol (PubChem CID 67343451) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is [4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol
PubChem CID67343451
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol
SMILESO=S(=O)(c1ccccc1)n1ccc2c3c(cnc21)ncn3C1CCC(CO)CC1
InChIInChI=1S/C21H22N4O3S/c26-13-15-6-8-16(9-7-15)24-14-23-19-12-22-21-18(20(19)24)10-11-25(21)29(27,28)17-4-2-1-3-5-17/h1-5,10-12,14-16,26H,6-9,13H2
InChIKeyQGASPWLVXNOQKX-UHFFFAOYSA-N
XLogP3.35
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol?
The IUPAC name of [4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol (CID 67343451) is [4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol.
What is the SMILES notation for [4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol?
The canonical SMILES for [4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol is O=S(=O)(c1ccccc1)n1ccc2c3c(cnc21)ncn3C1CCC(CO)CC1.
What is the InChIKey of [4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol?
The InChIKey is QGASPWLVXNOQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-13-15-6-8-16(9-7-15)24-14-23-19-12-22-21-18(20(19)24)10-11-25(21)29(27,28)17-4-2-1-3-5-17/h1-5,10-12,14-16,26H,6-9,13H2.
What are the key properties of [4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol?
[4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol has a molecular weight of 410.50 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]methanol is sourced from PubChem (CID 67343451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).