1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea

C18H20F3N3O4S — CID 137402992

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC(F)(F)F)C1=O
InChIInChI=1S/C18H20F3N3O4S/c19-18(20,21)9-24-8-14(16(24)25)29(27,28)23-17(26)22-15-12-5-1-3-10(12)7-11-4-2-6-13(11)15/h7,14H,1-6,8-9H2,(H2,22,23,26)
InChIKeyQNTLTACSLWZFOD-UHFFFAOYSA-N
MW431.44 g/mol
LogP1.89
Rot. Bonds4

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea (PubChem CID 137402992) has the molecular formula C18H20F3N3O4S and a molecular weight of 431.44 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea
PubChem CID137402992
Molecular FormulaC18H20F3N3O4S
Molecular Weight431.44 g/mol
Exact Mass431.11
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC(F)(F)F)C1=O
InChIInChI=1S/C18H20F3N3O4S/c19-18(20,21)9-24-8-14(16(24)25)29(27,28)23-17(26)22-15-12-5-1-3-10(12)7-11-4-2-6-13(11)15/h7,14H,1-6,8-9H2,(H2,22,23,26)
InChIKeyQNTLTACSLWZFOD-UHFFFAOYSA-N
XLogP1.89
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea with MolForge

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Launch Full Analysis

Related Compounds

1-[(1,3-dimethyl-2,4-dioxo-1,3-diazinan-5-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137402408
CID 175724131
CID 175724131
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(3-hydroxypropyl)azetidin-3-yl]sulfonylurea
CID 137403185
1-[1-(cyanomethyl)piperidin-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403219
CID 175724048
CID 175724048
CID 175724043
CID 175724043
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403138
1-(1-cyclopropylpyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen
CID 142513099
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea
CID 142529644
1-[1-(2-fluoroethyl)piperidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137402505
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-3-yl)methylsulfamoyl]urea
CID 146394255

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea (CID 137402992) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC(F)(F)F)C1=O.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea?
The InChIKey is QNTLTACSLWZFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4S/c19-18(20,21)9-24-8-14(16(24)25)29(27,28)23-17(26)22-15-12-5-1-3-10(12)7-11-4-2-6-13(11)15/h7,14H,1-6,8-9H2,(H2,22,23,26).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea has a molecular weight of 431.44 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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-oxo-1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea is sourced from PubChem (CID 137402992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).