2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

C17H17N3O3S — CID 24772714

IUPAC2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESO=C1NCC2c3c(cccc31)CCN2S(=O)(=O)Cc1ccncc1
InChIInChI=1S/C17H17N3O3S/c21-17-14-3-1-2-13-6-9-20(15(10-19-17)16(13)14)24(22,23)11-12-4-7-18-8-5-12/h1-5,7-8,15H,6,9-11H2,(H,19,21)
InChIKeyAVPZJLFYIRGSAZ-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.25
Rot. Bonds3

About 2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (PubChem CID 24772714) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
PubChem CID24772714
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESO=C1NCC2c3c(cccc31)CCN2S(=O)(=O)Cc1ccncc1
InChIInChI=1S/C17H17N3O3S/c21-17-14-3-1-2-13-6-9-20(15(10-19-17)16(13)14)24(22,23)11-12-4-7-18-8-5-12/h1-5,7-8,15H,6,9-11H2,(H,19,21)
InChIKeyAVPZJLFYIRGSAZ-UHFFFAOYSA-N
XLogP1.25
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-propanoyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 25143891
2-[2-(4-chlorophenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24772777
10-oxo-N-(2-phenylethyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxamide
CID 24772717
2-(3-chlorobenzoyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 46226381
2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
CID 110400681
(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 153432800
[(2S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-2-yl]methanamine
CID 97165454
1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763556
3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one
CID 158216956
1-benzylsulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763847
5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one
CID 5264000
(3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine
CID 97163338

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The IUPAC name of 2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (CID 24772714) is 2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.
What is the SMILES notation for 2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The canonical SMILES for 2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is O=C1NCC2c3c(cccc31)CCN2S(=O)(=O)Cc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The InChIKey is AVPZJLFYIRGSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-17-14-3-1-2-13-6-9-20(15(10-19-17)16(13)14)24(22,23)11-12-4-7-18-8-5-12/h1-5,7-8,15H,6,9-11H2,(H,19,21).
What are the key properties of 2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one has a molecular weight of 343.41 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylsulfonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is sourced from PubChem (CID 24772714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).