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

C22H26N4O3S — CID 137402534

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(Cc2cccnc2)C1
InChIInChI=1S/C22H26N4O3S/c27-22(24-21-19-7-1-5-16(19)10-17-6-2-8-20(17)21)25-30(28,29)18-13-26(14-18)12-15-4-3-9-23-11-15/h3-4,9-11,18H,1-2,5-8,12-14H2,(H2,24,25,27)
InChIKeyGLCLWGOEKDHTBV-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.39
Rot. Bonds5

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea (PubChem CID 137402534) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea
PubChem CID137402534
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(Cc2cccnc2)C1
InChIInChI=1S/C22H26N4O3S/c27-22(24-21-19-7-1-5-16(19)10-17-6-2-8-20(17)21)25-30(28,29)18-13-26(14-18)12-15-4-3-9-23-11-15/h3-4,9-11,18H,1-2,5-8,12-14H2,(H2,24,25,27)
InChIKeyGLCLWGOEKDHTBV-UHFFFAOYSA-N
XLogP2.39
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(3-hydroxypropyl)azetidin-3-yl]sulfonylurea
CID 137403185
1-[(1-benzylazetidin-3-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224192
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-pyrimidin-5-ylsulfonylurea
CID 137404275
CID 175724131
CID 175724131
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]azetidin-3-yl]sulfonylazanide
CID 155658516
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate
CID 137472972
1-[2-[[cyclopropyl(methyl)amino]methyl]prop-2-enylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224160
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
1-[2-[[benzyl(ethyl)amino]methyl]prop-2-enylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224142
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-2-ylsulfonylurea
CID 137403631
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea (CID 137402534) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-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-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(Cc2cccnc2)C1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea?
The InChIKey is GLCLWGOEKDHTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c27-22(24-21-19-7-1-5-16(19)10-17-6-2-8-20(17)21)25-30(28,29)18-13-26(14-18)12-15-4-3-9-23-11-15/h3-4,9-11,18H,1-2,5-8,12-14H2,(H2,24,25,27).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea has a molecular weight of 426.54 g/mol, XLogP of 2.39, 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-(pyridin-3-ylmethyl)azetidin-3-yl]sulfonylurea is sourced from PubChem (CID 137402534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).