1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H20N4O5S — CID 156508597

IUPAC1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC1=C2OC1
InChIInChI=1S/C20H20N4O5S/c25-20(22-17-14-5-1-3-11(14)7-12-4-2-6-15(12)17)23-30(26,27)16-8-21-24-18-13(9-28-18)10-29-19(16)24/h7-8H,1-6,9-10H2,(H2,22,23,25)
InChIKeyZSIUSYXIUQKUDW-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.96
Rot. Bonds3

About 1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 156508597) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID156508597
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC1=C2OC1
InChIInChI=1S/C20H20N4O5S/c25-20(22-17-14-5-1-3-11(14)7-12-4-2-6-15(12)17)23-30(26,27)16-8-21-24-18-13(9-28-18)10-29-19(16)24/h7-8H,1-6,9-10H2,(H2,22,23,25)
InChIKeyZSIUSYXIUQKUDW-UHFFFAOYSA-N
XLogP1.96
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Related Compounds

1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 135240787
CID 163486475
CID 163486475
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 170014232
ethyl N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]carbamate
CID 135241172
1-(3,4-dihydro-2H-imidazo[5,1-b][1,3]oxazin-8-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 135241185
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea
CID 146303883
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-pyrimidin-5-ylsulfonylurea
CID 137404275
tert-butyl N-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-N-methylcarbamate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 167656982
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea
CID 147586112
1-[[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-methylidene-oxo-λ6-sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 160615216
1-(1-acetylpyrazol-4-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142478790
1-[(2,3-dimethyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
CID 167650038

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 156508597) is 1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC1=C2OC1.
What is the InChIKey of 1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is ZSIUSYXIUQKUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c25-20(22-17-14-5-1-3-11(14)7-12-4-2-6-15(12)17)23-30(26,27)16-8-21-24-18-13(9-28-18)10-29-19(16)24/h7-8H,1-6,9-10H2,(H2,22,23,25).
What are the key properties of 1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 428.47 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dioxa-1,11-diazatricyclo[6.3.0.02,5]undeca-2(5),8,10-trien-9-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 156508597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).