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

C24H21F2N5O3S — CID 58365117

IUPAC8-(benzenesulfonyl)-3-[1-(2,2-difluoroethyl)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(CC(F)F)CC1)c1cccnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21F2N5O3S/c25-21(26)15-30-11-8-16(9-12-30)34-23-19(13-27)29-14-20-22(23)18-7-4-10-28-24(18)31(20)35(32,33)17-5-2-1-3-6-17/h1-7,10,14,16,21H,8-9,11-12,15H2
InChIKeyZEAYAUPPMJWADP-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.80
Rot. Bonds6

About 8-(benzenesulfonyl)-3-[1-(2,2-difluoroethyl)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-(2,2-difluoroethyl)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 58365117) has the molecular formula C24H21F2N5O3S and a molecular weight of 497.53 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-3-[1-(2,2-difluoroethyl)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-(2,2-difluoroethyl)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 CID58365117
Molecular FormulaC24H21F2N5O3S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Name8-(benzenesulfonyl)-3-[1-(2,2-difluoroethyl)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(CC(F)F)CC1)c1cccnc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21F2N5O3S/c25-21(26)15-30-11-8-16(9-12-30)34-23-19(13-27)29-14-20-22(23)18-7-4-10-28-24(18)31(20)35(32,33)17-5-2-1-3-6-17/h1-7,10,14,16,21H,8-9,11-12,15H2
InChIKeyZEAYAUPPMJWADP-UHFFFAOYSA-N
XLogP3.80
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-(benzenesulfonyl)-3-[1-(2,2-difluoroethyl)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-(2,2-difluoroethyl)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-(2,2-difluoroethyl)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 58365117) is 8-(benzenesulfonyl)-3-[1-(2,2-difluoroethyl)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-(2,2-difluoroethyl)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-(2,2-difluoroethyl)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(CC(F)F)CC1)c1cccnc1n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 8-(benzenesulfonyl)-3-[1-(2,2-difluoroethyl)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 ZEAYAUPPMJWADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O3S/c25-21(26)15-30-11-8-16(9-12-30)34-23-19(13-27)29-14-20-22(23)18-7-4-10-28-24(18)31(20)35(32,33)17-5-2-1-3-6-17/h1-7,10,14,16,21H,8-9,11-12,15H2.
What are the key properties of 8-(benzenesulfonyl)-3-[1-(2,2-difluoroethyl)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-(2,2-difluoroethyl)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 497.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-3-[1-(2,2-difluoroethyl)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 58365117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).