N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate

C24H33N6O4S- — CID 155760764

About N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate (PubChem CID 155760764) has the molecular formula C24H33N6O4S- and a molecular weight of 501.63 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate.

Molecular Properties

• Compound Name: N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate
• PubChem CID: 155760764
• Molecular Formula: C24H33N6O4S-
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.23
• IUPAC Name: N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate
• SMILES: COCn1cc(N(C2CCN(C)CC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)cn1
• InChI: InChI=1S/C24H34N6O4S/c1-28-11-9-19(10-12-28)30(20-14-25-29(15-20)16-34-2)35(32,33)27-24(31)26-23-21-7-3-5-17(21)13-18-6-4-8-22(18)23/h13-15,19H,3-12,16H2,1-2H3,(H2,26,27,31)/p-1
• InChIKey: OQKJNKDUUXWUCK-UHFFFAOYSA-M
• XLogP: 1.44
• TPSA: 115.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate?

The IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate (CID 155760764) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate.

What is the SMILES notation for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate?

The canonical SMILES for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate is COCn1cc(N(C2CCN(C)CC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.

What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate?

The InChIKey is OQKJNKDUUXWUCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34N6O4S/c1-28-11-9-19(10-12-28)30(20-14-25-29(15-20)16-34-2)35(32,33)27-24(31)26-23-21-7-3-5-17(21)13-18-6-4-8-22(18)23/h13-15,19H,3-12,16H2,1-2H3,(H2,26,27,31)/p-1.

What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate?

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate has a molecular weight of 501.63 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate is sourced from PubChem (CID 155760764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).