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

C25H25N5O2S — CID 58266442

IUPAC8-(benzenesulfonyl)-3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Cc2c(C#N)ncc3c2c2cccnc2n3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H25N5O2S/c1-2-29-13-10-18(11-14-29)15-21-22(16-26)28-17-23-24(21)20-9-6-12-27-25(20)30(23)33(31,32)19-7-4-3-5-8-19/h3-9,12,17-18H,2,10-11,13-15H2,1H3
InChIKeyCHPLFFBGHRVXPD-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.97
Rot. Bonds5

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

8-(benzenesulfonyl)-3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 58266442) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-3-[(1-ethylpiperidin-4-yl)methyl]-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-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID58266442
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name8-(benzenesulfonyl)-3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Cc2c(C#N)ncc3c2c2cccnc2n3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C25H25N5O2S/c1-2-29-13-10-18(11-14-29)15-21-22(16-26)28-17-23-24(21)20-9-6-12-27-25(20)30(23)33(31,32)19-7-4-3-5-8-19/h3-9,12,17-18H,2,10-11,13-15H2,1H3
InChIKeyCHPLFFBGHRVXPD-UHFFFAOYSA-N
XLogP3.97
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(benzenesulfonyl)-3-[(1-ethylpiperidin-4-yl)methyl]-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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Related Compounds

[8-(benzenesulfonyl)-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate
CID 58266643
8-(benzenesulfonyl)-12-bromo-3-cyclohexyloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58365192
[4-amino-8-(benzenesulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl] trifluoromethanesulfonate
CID 89120761
2-[9-(benzenesulfonyl)pyrido[2,3-b]indol-6-yl]ethanamine
CID 58514526
3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 76750465
[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid
CID 57416458
3-[(1-ethylpiperidin-4-yl)methyl]pyridine
CID 95821334
3-[(1-ethylpiperidin-3-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 53251527
2-amino-N-(1-ethylpiperidin-4-yl)-N-methylpyridine-3-sulfonamide
CID 62157571
N-(1-ethylpiperidin-4-yl)-N-methyl-3-(methylamino)pyridine-2-sulfonamide
CID 103305346
methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate
CID 46912078
1-ethyl-4-(phenoxymethyl)piperidine
CID 91434819

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-3-[(1-ethylpiperidin-4-yl)methyl]-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-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 58266442) is 8-(benzenesulfonyl)-3-[(1-ethylpiperidin-4-yl)methyl]-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-ethylpiperidin-4-yl)methyl]-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-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CCC(Cc2c(C#N)ncc3c2c2cccnc2n3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 8-(benzenesulfonyl)-3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is CHPLFFBGHRVXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-2-29-13-10-18(11-14-29)15-21-22(16-26)28-17-23-24(21)20-9-6-12-27-25(20)30(23)33(31,32)19-7-4-3-5-8-19/h3-9,12,17-18H,2,10-11,13-15H2,1H3.
What are the key properties of 8-(benzenesulfonyl)-3-[(1-ethylpiperidin-4-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
8-(benzenesulfonyl)-3-[(1-ethylpiperidin-4-yl)methyl]-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 459.58 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-3-[(1-ethylpiperidin-4-yl)methyl]-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 58266442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).