11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene

C17H19N3O3S — CID 119102657

IUPAC11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene
SMILESO=S(=O)(c1ccc2c(c1)CCO2)N1CCn2nc3c(c2C1)CCC3
InChIInChI=1S/C17H19N3O3S/c21-24(22,13-4-5-17-12(10-13)6-9-23-17)19-7-8-20-16(11-19)14-2-1-3-15(14)18-20/h4-5,10H,1-3,6-9,11H2
InChIKeyUNIDRYQHQRMHPC-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.51
Rot. Bonds2

About 11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene

11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene (PubChem CID 119102657) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene.

Molecular Properties

Compound Name11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene
PubChem CID119102657
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene
SMILESO=S(=O)(c1ccc2c(c1)CCO2)N1CCn2nc3c(c2C1)CCC3
InChIInChI=1S/C17H19N3O3S/c21-24(22,13-4-5-17-12(10-13)6-9-23-17)19-7-8-20-16(11-19)14-2-1-3-15(14)18-20/h4-5,10H,1-3,6-9,11H2
InChIKeyUNIDRYQHQRMHPC-UHFFFAOYSA-N
XLogP1.51
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
CID 55511916
4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N,N-diethylpiperazine-1-sulfonamide
CID 55502979
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-4-pyridin-3-ylsulfonylpiperazine
CID 55627540
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106672599
2-cyclobutyl-5-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169411650
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-amine
CID 43556396
2-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 110705617
1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-4-ethylsulfonylpiperazine
CID 110819027
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde
CID 162360978
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-3-ol
CID 66291738
3-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine
CID 122337124
3,5-dimethyl-4-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-ylsulfonyl)-1,2-oxazole
CID 119102648

Frequently Asked Questions

What is the IUPAC name of 11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene?
The IUPAC name of 11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene (CID 119102657) is 11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene.
What is the SMILES notation for 11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene?
The canonical SMILES for 11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene is O=S(=O)(c1ccc2c(c1)CCO2)N1CCn2nc3c(c2C1)CCC3.
What is the InChIKey of 11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene?
The InChIKey is UNIDRYQHQRMHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-24(22,13-4-5-17-12(10-13)6-9-23-17)19-7-8-20-16(11-19)14-2-1-3-15(14)18-20/h4-5,10H,1-3,6-9,11H2.
What are the key properties of 11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene?
11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene has a molecular weight of 345.42 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-diene is sourced from PubChem (CID 119102657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).