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

C23H31N5O4S — CID 170689309

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea
SMILESCn1cc(N(C[C@H]2CCCCO2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C23H31N5O4S/c1-27-14-18(13-24-27)28(15-19-8-2-3-11-32-19)33(30,31)26-23(29)25-22-20-9-4-6-16(20)12-17-7-5-10-21(17)22/h12-14,19H,2-11,15H2,1H3,(H2,25,26,29)/t19-/m1/s1
InChIKeyXWOMGMSIWZZVHN-LJQANCHMSA-N
MW473.60 g/mol
LogP2.84
Rot. Bonds6

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea (PubChem CID 170689309) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea
PubChem CID170689309
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea
SMILESCn1cc(N(C[C@H]2CCCCO2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C23H31N5O4S/c1-27-14-18(13-24-27)28(15-19-8-2-3-11-32-19)33(30,31)26-23(29)25-22-20-9-4-6-16(20)12-17-7-5-10-21(17)22/h12-14,19H,2-11,15H2,1H3,(H2,25,26,29)/t19-/m1/s1
InChIKeyXWOMGMSIWZZVHN-LJQANCHMSA-N
XLogP2.84
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155225377
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
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
tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]carbamate
CID 162749581
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
2-[3,5-di(propan-2-yl)phenyl]-N-[(1-methylpyrazol-4-yl)-(oxolan-2-ylmethyl)sulfamoyl]acetamide
CID 164929724
CID 155225310
CID 155225310
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
sodium;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazepin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]urea;hydride
CID 175103210

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)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea?
The IUPAC name of 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) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]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)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea is Cn1cc(N(C[C@H]2CCCCO2)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)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea?
The InChIKey is XWOMGMSIWZZVHN-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-27-14-18(13-24-27)28(15-19-8-2-3-11-32-19)33(30,31)26-23(29)25-22-20-9-4-6-16(20)12-17-7-5-10-21(17)22/h12-14,19H,2-11,15H2,1H3,(H2,25,26,29)/t19-/m1/s1.
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea has a molecular weight of 473.60 g/mol, XLogP of 2.84, 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)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea is sourced from PubChem (CID 170689309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).