[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

C23H26N4O4S — CID 67344506

IUPAC[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
SMILESCOCC1CCC(n2c(CO)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
InChIInChI=1S/C23H26N4O4S/c1-31-15-16-7-9-17(10-8-16)27-21(14-28)25-20-13-24-23-19(22(20)27)11-12-26(23)32(29,30)18-5-3-2-4-6-18/h2-6,11-13,16-17,28H,7-10,14-15H2,1H3
InChIKeyAPQQCPJKLQZDJV-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.49
Rot. Bonds6

About [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

[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 (PubChem CID 67344506) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67344506
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name[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
SMILESCOCC1CCC(n2c(CO)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
InChIInChI=1S/C23H26N4O4S/c1-31-15-16-7-9-17(10-8-16)27-21(14-28)25-20-13-24-23-19(22(20)27)11-12-26(23)32(29,30)18-5-3-2-4-6-18/h2-6,11-13,16-17,28H,7-10,14-15H2,1H3
InChIKeyAPQQCPJKLQZDJV-UHFFFAOYSA-N
XLogP3.49
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCC1CCC(n2c(CO)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1.
What is the InChIKey of [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?
The InChIKey is APQQCPJKLQZDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-31-15-16-7-9-17(10-8-16)27-21(14-28)25-20-13-24-23-19(22(20)27)11-12-26(23)32(29,30)18-5-3-2-4-6-18/h2-6,11-13,16-17,28H,7-10,14-15H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 454.55 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 67344506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).