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]ethanesulfonamide

C19H24N6O2S — CID 163926356

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]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1
InChIInChI=1S/C19H24N6O2S/c1-2-28(26,27)23-12-17-24-16-11-22-19-15(8-10-21-19)18(16)25(17)14-5-3-13(4-6-14)7-9-20/h8,10-11,13-14,23H,2-7,12H2,1H3,(H,21,22)
InChIKeyREUPTNPBTXIYAC-UHFFFAOYSA-N
MW400.51 g/mol
LogP3.00
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]ethanesulfonamide

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]ethanesulfonamide (PubChem CID 163926356) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 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]ethanesulfonamide.

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]ethanesulfonamide
PubChem CID163926356
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
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]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1
InChIInChI=1S/C19H24N6O2S/c1-2-28(26,27)23-12-17-24-16-11-22-19-15(8-10-21-19)18(16)25(17)14-5-3-13(4-6-14)7-9-20/h8,10-11,13-14,23H,2-7,12H2,1H3,(H,21,22)
InChIKeyREUPTNPBTXIYAC-UHFFFAOYSA-N
XLogP3.00
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.00
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]ethanesulfonamide 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]ethanesulfonamide?
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]ethanesulfonamide (CID 163926356) 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]ethanesulfonamide.
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]ethanesulfonamide?
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]ethanesulfonamide is CCS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)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]ethanesulfonamide?
The InChIKey is REUPTNPBTXIYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-2-28(26,27)23-12-17-24-16-11-22-19-15(8-10-21-19)18(16)25(17)14-5-3-13(4-6-14)7-9-20/h8,10-11,13-14,23H,2-7,12H2,1H3,(H,21,22).
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]ethanesulfonamide?
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]ethanesulfonamide has a molecular weight of 400.51 g/mol, XLogP of 3.00, 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]ethanesulfonamide is sourced from PubChem (CID 163926356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).