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

C22H29N6O4S- — CID 163583527

IUPAC3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea
SMILESCN1CCC1CN(c1cnn(C)c1)S(=O)(=O)N([O-])C(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H29N6O4S/c1-25-10-9-17(25)14-27(18-12-23-26(2)13-18)33(31,32)28(30)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,(H,24,29)/q-1
InChIKeyQJWPAJIAOITQKG-UHFFFAOYSA-N
MW473.58 g/mol
LogP2.18
Rot. Bonds6

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

3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea (PubChem CID 163583527) has the molecular formula C22H29N6O4S- and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea.

Molecular Properties

Compound Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea
PubChem CID163583527
Molecular FormulaC22H29N6O4S-
Molecular Weight473.58 g/mol
Exact Mass473.20
IUPAC Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea
SMILESCN1CCC1CN(c1cnn(C)c1)S(=O)(=O)N([O-])C(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H29N6O4S/c1-25-10-9-17(25)14-27(18-12-23-26(2)13-18)33(31,32)28(30)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,(H,24,29)/q-1
InChIKeyQJWPAJIAOITQKG-UHFFFAOYSA-N
XLogP2.18
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea
CID 170689309
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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea
CID 146394318
N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
CID 155760700
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methylsulfamoyl]urea
CID 146394288
N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate
CID 170689304
CID 155225310
CID 155225310
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)methyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate
CID 155760609
1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea
CID 155459421
1-[(3,3-dimethyloxan-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155225206
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[2-(2,2,2-trifluoroethyl)-2-azaspiro[3.3]heptan-6-yl]sulfamoyl]urea
CID 155459273

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea?
The IUPAC name of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea (CID 163583527) is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea.
What is the SMILES notation for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea?
The canonical SMILES for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea is CN1CCC1CN(c1cnn(C)c1)S(=O)(=O)N([O-])C(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea?
The InChIKey is QJWPAJIAOITQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N6O4S/c1-25-10-9-17(25)14-27(18-12-23-26(2)13-18)33(31,32)28(30)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,(H,24,29)/q-1.
What are the key properties of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea?
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea has a molecular weight of 473.58 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea is sourced from PubChem (CID 163583527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).