N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide

C23H24N6O2S — CID 135142880

IUPACN-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide
SMILESN#CCC1CCC(n2c(CNS(=O)(=O)c3ccccc3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C23H24N6O2S/c24-12-10-16-6-8-17(9-7-16)29-21(15-27-32(30,31)18-4-2-1-3-5-18)28-20-14-26-23-19(22(20)29)11-13-25-23/h1-5,11,13-14,16-17,27H,6-10,15H2,(H,25,26)
InChIKeyKNONSVMAKLLANO-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.04
Rot. Bonds6

About N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide

N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide (PubChem CID 135142880) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide
PubChem CID135142880
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC NameN-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide
SMILESN#CCC1CCC(n2c(CNS(=O)(=O)c3ccccc3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C23H24N6O2S/c24-12-10-16-6-8-17(9-7-16)29-21(15-27-32(30,31)18-4-2-1-3-5-18)28-20-14-26-23-19(22(20)29)11-13-25-23/h1-5,11,13-14,16-17,27H,6-10,15H2,(H,25,26)
InChIKeyKNONSVMAKLLANO-UHFFFAOYSA-N
XLogP4.04
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide (CID 135142880) is N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide is N#CCC1CCC(n2c(CNS(=O)(=O)c3ccccc3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide?
The InChIKey is KNONSVMAKLLANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c24-12-10-16-6-8-17(9-7-16)29-21(15-27-32(30,31)18-4-2-1-3-5-18)28-20-14-26-23-19(22(20)29)11-13-25-23/h1-5,11,13-14,16-17,27H,6-10,15H2,(H,25,26).
What are the key properties of N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide?
N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide has a molecular weight of 448.55 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 135142880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).