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

C23H28N4O4S — CID 67351069

IUPAC[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methanol
SMILESCOCC1CCC(C(O)N2Cc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)N2)CC1
InChIInChI=1S/C23H28N4O4S/c1-31-15-16-7-9-17(10-8-16)23(28)26-14-20-19-11-12-27(22(19)24-13-21(20)25-26)32(29,30)18-5-3-2-4-6-18/h2-6,11-13,16-17,23,25,28H,7-10,14-15H2,1H3
InChIKeyXEQXNNWQNRBRJN-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.19
Rot. Bonds6

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

[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methanol (PubChem CID 67351069) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methanol.

Molecular Properties

Compound Name[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methanol
PubChem CID67351069
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methanol
SMILESCOCC1CCC(C(O)N2Cc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)N2)CC1
InChIInChI=1S/C23H28N4O4S/c1-31-15-16-7-9-17(10-8-16)23(28)26-14-20-19-11-12-27(22(19)24-13-21(20)25-26)32(29,30)18-5-3-2-4-6-18/h2-6,11-13,16-17,23,25,28H,7-10,14-15H2,1H3
InChIKeyXEQXNNWQNRBRJN-UHFFFAOYSA-N
XLogP3.19
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methanol with MolForge

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Related Compounds

N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide
CID 67352665
N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(1-fluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]methanesulfonamide
CID 67352949
[10-(Benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine
CID 67353634
trans-4-({6-[1-(phenylsulfonyl)-5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl)amino}cyclohexanol
CID 57502439
[4-[1-(Benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]methanol
CID 59238735
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
trans 4-(5-amino-1-benzenesulfonyl-1H-pyrrolo[2,3-b]pyridin-4-ylamino)-cyclohexanol
CID 67343246
N-(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(4-hydroxycyclohexyl)benzenesulfonamide
CID 67343248
[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
10-(Benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-4-ethoxy-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
CID 67344251
[10-(Benzenesulfonyl)-3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 67344506
4-(6-Benzenesulfonyl-6H-1,2,3,5,6-pentaaza-as-indacen-1-yl)-1-methyl-cyclohexanol
CID 67344566

Frequently Asked Questions

What is the IUPAC name of [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methanol?
The IUPAC name of [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methanol (CID 67351069) is [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methanol.
What is the SMILES notation for [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methanol?
The canonical SMILES for [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methanol is COCC1CCC(C(O)N2Cc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)N2)CC1.
What is the InChIKey of [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methanol?
The InChIKey is XEQXNNWQNRBRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-31-15-16-7-9-17(10-8-16)23(28)26-14-20-19-11-12-27(22(19)24-13-21(20)25-26)32(29,30)18-5-3-2-4-6-18/h2-6,11-13,16-17,23,25,28H,7-10,14-15H2,1H3.
What are the key properties of [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methanol?
[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methanol has a molecular weight of 456.57 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[4-(methoxymethyl)cyclohexyl]methanol is sourced from PubChem (CID 67351069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).