N-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide

C17H22N6O2S — CID 19978053

IUPACN-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide
SMILESCNS(=O)(=O)CCN1CCN(c2nc3cccnc3n3cccc23)CC1
InChIInChI=1S/C17H22N6O2S/c1-18-26(24,25)13-12-21-8-10-22(11-9-21)17-15-5-3-7-23(15)16-14(20-17)4-2-6-19-16/h2-7,18H,8-13H2,1H3
InChIKeyJWBOOTCNUIFNPD-UHFFFAOYSA-N
MW374.47 g/mol
LogP0.55
Rot. Bonds5

About N-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide

N-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide (PubChem CID 19978053) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide
PubChem CID19978053
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC NameN-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide
SMILESCNS(=O)(=O)CCN1CCN(c2nc3cccnc3n3cccc23)CC1
InChIInChI=1S/C17H22N6O2S/c1-18-26(24,25)13-12-21-8-10-22(11-9-21)17-15-5-3-7-23(15)16-14(20-17)4-2-6-19-16/h2-7,18H,8-13H2,1H3
InChIKeyJWBOOTCNUIFNPD-UHFFFAOYSA-N
XLogP0.55
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide?
The IUPAC name of N-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide (CID 19978053) is N-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide.
What is the SMILES notation for N-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide?
The canonical SMILES for N-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide is CNS(=O)(=O)CCN1CCN(c2nc3cccnc3n3cccc23)CC1.
What is the InChIKey of N-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide?
The InChIKey is JWBOOTCNUIFNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-18-26(24,25)13-12-21-8-10-22(11-9-21)17-15-5-3-7-23(15)16-14(20-17)4-2-6-19-16/h2-7,18H,8-13H2,1H3.
What are the key properties of N-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide?
N-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide has a molecular weight of 374.47 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperazin-1-yl]ethanesulfonamide is sourced from PubChem (CID 19978053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).