11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C24H22N4O3S — CID 53184076

IUPAC11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCN(S(=O)(=O)c1ccc3c(c1)CCC3)C2
InChIInChI=1S/C24H22N4O3S/c29-24-20-15-27(32(30,31)19-10-9-16-7-4-8-18(16)13-19)12-11-21(20)25-23-14-22(26-28(23)24)17-5-2-1-3-6-17/h1-3,5-6,9-10,13-14,26H,4,7-8,11-12,15H2
InChIKeyKBUONRNWDUPJIP-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.93
Rot. Bonds3

About 11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184076) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184076
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCN(S(=O)(=O)c1ccc3c(c1)CCC3)C2
InChIInChI=1S/C24H22N4O3S/c29-24-20-15-27(32(30,31)19-10-9-16-7-4-8-18(16)13-19)12-11-21(20)25-23-14-22(26-28(23)24)17-5-2-1-3-6-17/h1-3,5-6,9-10,13-14,26H,4,7-8,11-12,15H2
InChIKeyKBUONRNWDUPJIP-UHFFFAOYSA-N
XLogP2.93
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184076) is 11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCN(S(=O)(=O)c1ccc3c(c1)CCC3)C2.
What is the InChIKey of 11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is KBUONRNWDUPJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c29-24-20-15-27(32(30,31)19-10-9-16-7-4-8-18(16)13-19)12-11-21(20)25-23-14-22(26-28(23)24)17-5-2-1-3-6-17/h1-3,5-6,9-10,13-14,26H,4,7-8,11-12,15H2.
What are the key properties of 11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 446.53 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53184076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).