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

C21H29N3O4S — CID 137402914

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC2CCOC2)C1
InChIInChI=1S/C21H29N3O4S/c25-21(22-20-18-5-1-3-15(18)9-16-4-2-6-19(16)20)23-29(26,27)17-11-24(12-17)10-14-7-8-28-13-14/h9,14,17H,1-8,10-13H2,(H2,22,23,25)
InChIKeyYFFFOJULUQIZCG-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.84
Rot. Bonds5

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea (PubChem CID 137402914) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea
PubChem CID137402914
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC2CCOC2)C1
InChIInChI=1S/C21H29N3O4S/c25-21(22-20-18-5-1-3-15(18)9-16-4-2-6-19(16)20)23-29(26,27)17-11-24(12-17)10-14-7-8-28-13-14/h9,14,17H,1-8,10-13H2,(H2,22,23,25)
InChIKeyYFFFOJULUQIZCG-UHFFFAOYSA-N
XLogP1.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-ethyl-5-oxopyrrolidin-3-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-[[(1R,5S)-8-(1-methylazetidin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea
CID 167678688
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(3-hydroxypropyl)azetidin-3-yl]sulfonylurea
CID 137403185
CID 175724043
CID 175724043
CID 175724048
CID 175724048
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylazanide
CID 155658585
1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403138
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-(cyanomethyl)piperidin-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403219
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea
CID 137402534
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea
CID 170689278
1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-ethanimidoylazetidin-3-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-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]sulfonylurea
CID 167683478

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea (CID 137402914) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC2CCOC2)C1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea?
The InChIKey is YFFFOJULUQIZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c25-21(22-20-18-5-1-3-15(18)9-16-4-2-6-19(16)20)23-29(26,27)17-11-24(12-17)10-14-7-8-28-13-14/h9,14,17H,1-8,10-13H2,(H2,22,23,25).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea has a molecular weight of 419.55 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea is sourced from PubChem (CID 137402914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).