1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea

C22H27N5O3S — CID 156857579

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cc2n(n1)C1CCN(CC1)C2
InChIInChI=1S/C22H27N5O3S/c28-22(23-21-18-5-1-3-14(18)11-15-4-2-6-19(15)21)25-31(29,30)20-12-17-13-26-9-7-16(8-10-26)27(17)24-20/h11-12,16H,1-10,13H2,(H2,23,25,28)
InChIKeyMWTQODRBBNSTML-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.52
Rot. Bonds3

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea (PubChem CID 156857579) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea
PubChem CID156857579
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cc2n(n1)C1CCN(CC1)C2
InChIInChI=1S/C22H27N5O3S/c28-22(23-21-18-5-1-3-14(18)11-15-4-2-6-19(15)21)25-31(29,30)20-12-17-13-26-9-7-16(8-10-26)27(17)24-20/h11-12,16H,1-10,13H2,(H2,23,25,28)
InChIKeyMWTQODRBBNSTML-UHFFFAOYSA-N
XLogP2.52
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea (CID 156857579) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cc2n(n1)C1CCN(CC1)C2.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea?
The InChIKey is MWTQODRBBNSTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c28-22(23-21-18-5-1-3-14(18)11-15-4-2-6-19(15)21)25-31(29,30)20-12-17-13-26-9-7-16(8-10-26)27(17)24-20/h11-12,16H,1-10,13H2,(H2,23,25,28).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea has a molecular weight of 441.56 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea is sourced from PubChem (CID 156857579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).