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

C24H32N5O5S- — CID 155760615

IUPACN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate
SMILESCOCCn1cc(N(C2CCOCC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C24H33N5O5S/c1-33-13-10-28-16-20(15-25-28)29(19-8-11-34-12-9-19)35(31,32)27-24(30)26-23-21-6-2-4-17(21)14-18-5-3-7-22(18)23/h14-16,19H,2-13H2,1H3,(H2,26,27,30)/p-1
InChIKeyUDSVVALNVOSBNM-UHFFFAOYSA-M
MW502.62 g/mol
LogP1.57
Rot. Bonds8

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

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate (PubChem CID 155760615) has the molecular formula C24H32N5O5S- and a molecular weight of 502.62 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate
PubChem CID155760615
Molecular FormulaC24H32N5O5S-
Molecular Weight502.62 g/mol
Exact Mass502.21
IUPAC NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate
SMILESCOCCn1cc(N(C2CCOCC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C24H33N5O5S/c1-33-13-10-28-16-20(15-25-28)29(19-8-11-34-12-9-19)35(31,32)27-24(30)26-23-21-6-2-4-17(21)14-18-5-3-7-22(18)23/h14-16,19H,2-13H2,1H3,(H2,26,27,30)/p-1
InChIKeyUDSVVALNVOSBNM-UHFFFAOYSA-M
XLogP1.57
TPSA121.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(2-methyl-1,3-oxazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
CID 155760704
N'-[(3-ethyl-4-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
CID 155760729
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
CID 155760589
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
sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[oxan-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfamoyl]azanide
CID 157282443
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
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-(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
N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
CID 155760688
N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
CID 164823146

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate?
The IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate (CID 155760615) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate.
What is the SMILES notation for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate is COCCn1cc(N(C2CCOCC2)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-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate?
The InChIKey is UDSVVALNVOSBNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H33N5O5S/c1-33-13-10-28-16-20(15-25-28)29(19-8-11-34-12-9-19)35(31,32)27-24(30)26-23-21-6-2-4-17(21)14-18-5-3-7-22(18)23/h14-16,19H,2-13H2,1H3,(H2,26,27,30)/p-1.
What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate?
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate has a molecular weight of 502.62 g/mol, XLogP of 1.57, 8 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-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate is sourced from PubChem (CID 155760615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).