1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea

C22H30N6O3S — CID 155225377

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea
SMILESCN1CCC1CN(c1cnn(C)c1)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H30N6O3S/c1-26-10-9-17(26)14-28(18-12-23-27(2)13-18)32(30,31)25-22(29)24-21-19-7-3-5-15(19)11-16-6-4-8-20(16)21/h11-13,17H,3-10,14H2,1-2H3,(H2,24,25,29)
InChIKeyBQFBWMJRXMUHDC-UHFFFAOYSA-N
MW458.59 g/mol
LogP1.97
Rot. Bonds6

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea (PubChem CID 155225377) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea
PubChem CID155225377
Molecular FormulaC22H30N6O3S
Molecular Weight458.59 g/mol
Exact Mass458.21
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea
SMILESCN1CCC1CN(c1cnn(C)c1)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H30N6O3S/c1-26-10-9-17(26)14-28(18-12-23-27(2)13-18)32(30,31)25-22(29)24-21-19-7-3-5-15(19)11-16-6-4-8-20(16)21/h11-13,17H,3-10,14H2,1-2H3,(H2,24,25,29)
InChIKeyBQFBWMJRXMUHDC-UHFFFAOYSA-N
XLogP1.97
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea (CID 155225377) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea is CN1CCC1CN(c1cnn(C)c1)S(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea?
The InChIKey is BQFBWMJRXMUHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-26-10-9-17(26)14-28(18-12-23-27(2)13-18)32(30,31)25-22(29)24-21-19-7-3-5-15(19)11-16-6-4-8-20(16)21/h11-13,17H,3-10,14H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea has a molecular weight of 458.59 g/mol, XLogP of 1.97, 6 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-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea is sourced from PubChem (CID 155225377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).