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

C22H29N5O4S — CID 170689278

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea
SMILESCn1cc(N(CC2CCOC2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C22H29N5O4S/c1-26-13-18(11-23-26)27(12-15-8-9-31-14-15)32(29,30)25-22(28)24-21-19-6-2-4-16(19)10-17-5-3-7-20(17)21/h10-11,13,15H,2-9,12,14H2,1H3,(H2,24,25,28)
InChIKeyOYZXCECRMWMXRX-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.31
Rot. Bonds6

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea (PubChem CID 170689278) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea
PubChem CID170689278
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea
SMILESCn1cc(N(CC2CCOC2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C22H29N5O4S/c1-26-13-18(11-23-26)27(12-15-8-9-31-14-15)32(29,30)25-22(28)24-21-19-6-2-4-16(19)10-17-5-3-7-20(17)21/h10-11,13,15H,2-9,12,14H2,1H3,(H2,24,25,28)
InChIKeyOYZXCECRMWMXRX-UHFFFAOYSA-N
XLogP2.31
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155225377
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-[[(2S,4R)-2-methyloxan-4-yl]-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155459315
CID 175825416
CID 175825416
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[oxan-4-yl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea
CID 155225109
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-4-yl)-[1-(oxetan-3-yl)pyrazol-4-yl]sulfamoyl]urea
CID 155225134
CID 155225310
CID 155225310
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]urea
CID 147043030
CID 155225437
CID 155225437
1-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155388534
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-ylmethyl)azetidin-3-yl]sulfonylurea
CID 137402914

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea (CID 170689278) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea is Cn1cc(N(CC2CCOC2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea?
The InChIKey is OYZXCECRMWMXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-26-13-18(11-23-26)27(12-15-8-9-31-14-15)32(29,30)25-22(28)24-21-19-6-2-4-16(19)10-17-5-3-7-20(17)21/h10-11,13,15H,2-9,12,14H2,1H3,(H2,24,25,28).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea has a molecular weight of 459.57 g/mol, XLogP of 2.31, 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-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea is sourced from PubChem (CID 170689278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).