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

C23H28N3O5S- — CID 155760589

IUPACN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
SMILESCc1coc(N(C2CCOCC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C23H29N3O5S/c1-15-12-21(31-14-15)26(18-8-10-30-11-9-18)32(28,29)25-23(27)24-22-19-6-2-4-16(19)13-17-5-3-7-20(17)22/h12-14,18H,2-11H2,1H3,(H2,24,25,27)/p-1
InChIKeyPWMGJNGIKMMLFB-UHFFFAOYSA-M
MW458.56 g/mol
LogP2.62
Rot. Bonds5

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

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate (PubChem CID 155760589) has the molecular formula C23H28N3O5S- and a molecular weight of 458.56 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
PubChem CID155760589
Molecular FormulaC23H28N3O5S-
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
SMILESCc1coc(N(C2CCOCC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C23H29N3O5S/c1-15-12-21(31-14-15)26(18-8-10-30-11-9-18)32(28,29)25-23(27)24-22-19-6-2-4-16(19)13-17-5-3-7-20(17)22/h12-14,18H,2-11H2,1H3,(H2,24,25,27)/p-1
InChIKeyPWMGJNGIKMMLFB-UHFFFAOYSA-M
XLogP2.62
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[(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'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate
CID 155760615
CID 155225191
CID 155225191
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'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate
CID 155760764
CID 155225081
CID 155225081
CID 155225246
CID 155225246
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]urea
CID 155225247
1-[(5-chlorofuran-2-yl)-(oxan-4-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxidourea
CID 163978081
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]urea
CID 155459327
sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(2-methyltetrazol-5-yl)-(oxan-4-yl)sulfamoyl]azanide
CID 158292127

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?
The IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate (CID 155760589) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylfuran-2-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'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate is Cc1coc(N(C2CCOCC2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)c1.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?
The InChIKey is PWMGJNGIKMMLFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29N3O5S/c1-15-12-21(31-14-15)26(18-8-10-30-11-9-18)32(28,29)25-23(27)24-22-19-6-2-4-16(19)13-17-5-3-7-20(17)22/h12-14,18H,2-11H2,1H3,(H2,24,25,27)/p-1.
What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate has a molecular weight of 458.56 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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'-[(4-methylfuran-2-yl)-(oxan-4-yl)sulfamoyl]carbamimidate is sourced from PubChem (CID 155760589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).