4-cyano-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

C24H23N7O2S — CID 135142732

IUPAC4-cyano-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
SMILESN#CCC1CCC(n2c(CNS(=O)(=O)c3ccc(C#N)cc3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C24H23N7O2S/c25-11-9-16-1-5-18(6-2-16)31-22(30-21-14-28-24-20(23(21)31)10-12-27-24)15-29-34(32,33)19-7-3-17(13-26)4-8-19/h3-4,7-8,10,12,14,16,18,29H,1-2,5-6,9,15H2,(H,27,28)
InChIKeyBFWTVBLDMYXCPC-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.91
Rot. Bonds6

About 4-cyano-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

4-cyano-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 135142732) has the molecular formula C24H23N7O2S and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-cyano-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 Name4-cyano-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 CID135142732
Molecular FormulaC24H23N7O2S
Molecular Weight473.56 g/mol
Exact Mass473.16
IUPAC Name4-cyano-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
SMILESN#CCC1CCC(n2c(CNS(=O)(=O)c3ccc(C#N)cc3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C24H23N7O2S/c25-11-9-16-1-5-18(6-2-16)31-22(30-21-14-28-24-20(23(21)31)10-12-27-24)15-29-34(32,33)19-7-3-17(13-26)4-8-19/h3-4,7-8,10,12,14,16,18,29H,1-2,5-6,9,15H2,(H,27,28)
InChIKeyBFWTVBLDMYXCPC-UHFFFAOYSA-N
XLogP3.91
TPSA140.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-cyano-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 4-cyano-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 4-cyano-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 135142732) is 4-cyano-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 4-cyano-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 4-cyano-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)c3ccc(C#N)cc3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 4-cyano-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 BFWTVBLDMYXCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2S/c25-11-9-16-1-5-18(6-2-16)31-22(30-21-14-28-24-20(23(21)31)10-12-27-24)15-29-34(32,33)19-7-3-17(13-26)4-8-19/h3-4,7-8,10,12,14,16,18,29H,1-2,5-6,9,15H2,(H,27,28).
What are the key properties of 4-cyano-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?
4-cyano-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 473.56 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-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 135142732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).