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

C23H32N6O3S — CID 155225028

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]urea
SMILESCN1CCC(N(c2ccn(C)n2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C23H32N6O3S/c1-27-12-9-18(10-13-27)29(21-11-14-28(2)25-21)33(31,32)26-23(30)24-22-19-7-3-5-16(19)15-17-6-4-8-20(17)22/h11,14-15,18H,3-10,12-13H2,1-2H3,(H2,24,26,30)
InChIKeyLMKKHNIYFXVYBS-UHFFFAOYSA-N
MW472.62 g/mol
LogP2.36
Rot. Bonds5

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]urea (PubChem CID 155225028) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]urea
PubChem CID155225028
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]urea
SMILESCN1CCC(N(c2ccn(C)n2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C23H32N6O3S/c1-27-12-9-18(10-13-27)29(21-11-14-28(2)25-21)33(31,32)26-23(30)24-22-19-7-3-5-16(19)15-17-6-4-8-20(17)22/h11,14-15,18H,3-10,12-13H2,1-2H3,(H2,24,26,30)
InChIKeyLMKKHNIYFXVYBS-UHFFFAOYSA-N
XLogP2.36
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]urea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]urea (CID 155225028) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]urea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]urea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]urea is CN1CCC(N(c2ccn(C)n2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]urea?
The InChIKey is LMKKHNIYFXVYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-27-12-9-18(10-13-27)29(21-11-14-28(2)25-21)33(31,32)26-23(30)24-22-19-7-3-5-16(19)15-17-6-4-8-20(17)22/h11,14-15,18H,3-10,12-13H2,1-2H3,(H2,24,26,30).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]urea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]urea has a molecular weight of 472.62 g/mol, XLogP of 2.36, 5 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-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]urea is sourced from PubChem (CID 155225028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).