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

C25H24FN5O3S — CID 123755898

IUPAC8-(benzenesulfonyl)-3-[1-(2-fluoropropyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCC(F)CN1CCC(Oc2c(C#N)ncc3c2c2cccnc2n3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H24FN5O3S/c1-17(26)16-30-12-9-18(10-13-30)34-24-21(14-27)29-15-22-23(24)20-8-5-11-28-25(20)31(22)35(32,33)19-6-3-2-4-7-19/h2-8,11,15,17-18H,9-10,12-13,16H2,1H3
InChIKeyQIFGNKKPXPWJCG-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.89
Rot. Bonds6

About 8-(benzenesulfonyl)-3-[1-(2-fluoropropyl)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-fluoropropyl)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 123755898) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-3-[1-(2-fluoropropyl)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-fluoropropyl)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 CID123755898
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name8-(benzenesulfonyl)-3-[1-(2-fluoropropyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCC(F)CN1CCC(Oc2c(C#N)ncc3c2c2cccnc2n3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H24FN5O3S/c1-17(26)16-30-12-9-18(10-13-30)34-24-21(14-27)29-15-22-23(24)20-8-5-11-28-25(20)31(22)35(32,33)19-6-3-2-4-7-19/h2-8,11,15,17-18H,9-10,12-13,16H2,1H3
InChIKeyQIFGNKKPXPWJCG-UHFFFAOYSA-N
XLogP3.89
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-(benzenesulfonyl)-3-[1-(2-fluoropropyl)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

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-3-[1-(2-fluoropropyl)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-fluoropropyl)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 123755898) is 8-(benzenesulfonyl)-3-[1-(2-fluoropropyl)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-fluoropropyl)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-fluoropropyl)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 CC(F)CN1CCC(Oc2c(C#N)ncc3c2c2cccnc2n3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 8-(benzenesulfonyl)-3-[1-(2-fluoropropyl)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 QIFGNKKPXPWJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-17(26)16-30-12-9-18(10-13-30)34-24-21(14-27)29-15-22-23(24)20-8-5-11-28-25(20)31(22)35(32,33)19-6-3-2-4-7-19/h2-8,11,15,17-18H,9-10,12-13,16H2,1H3.
What are the key properties of 8-(benzenesulfonyl)-3-[1-(2-fluoropropyl)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-fluoropropyl)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 493.56 g/mol, XLogP of 3.89, 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-fluoropropyl)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 123755898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).