8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C24H23N5O4S — CID 67248027

IUPAC8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2c(c1OC1CCN(CCO)CC1)c1cccnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23N5O4S/c25-15-20-23(33-17-8-11-28(12-9-17)13-14-30)22-19-7-4-10-26-24(19)29(21(22)16-27-20)34(31,32)18-5-2-1-3-6-18/h1-7,10,16-17,30H,8-9,11-14H2
InChIKeyTXUXJNVJBBIQLF-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.53
Rot. Bonds6

About 8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 67248027) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID67248027
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2c(c1OC1CCN(CCO)CC1)c1cccnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23N5O4S/c25-15-20-23(33-17-8-11-28(12-9-17)13-14-30)22-19-7-4-10-26-24(19)29(21(22)16-27-20)34(31,32)18-5-2-1-3-6-18/h1-7,10,16-17,30H,8-9,11-14H2
InChIKeyTXUXJNVJBBIQLF-UHFFFAOYSA-N
XLogP2.53
TPSA121.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 67248027) is 8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is N#Cc1ncc2c(c1OC1CCN(CCO)CC1)c1cccnc1n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is TXUXJNVJBBIQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c25-15-20-23(33-17-8-11-28(12-9-17)13-14-30)22-19-7-4-10-26-24(19)29(21(22)16-27-20)34(31,32)18-5-2-1-3-6-18/h1-7,10,16-17,30H,8-9,11-14H2.
What are the key properties of 8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 477.55 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 67248027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).