methyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate

C22H20FN3O5S — CID 149285993

IUPACmethyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)NC(=O)Nc2c3c(c(C#N)c4c2CCC4)CCC3)c1
InChIInChI=1S/C22H20FN3O5S/c1-31-21(27)12-8-9-18(23)19(10-12)32(29,30)26-22(28)25-20-15-6-2-4-13(15)17(11-24)14-5-3-7-16(14)20/h8-10H,2-7H2,1H3,(H2,25,26,28)
InChIKeyXTXBLFZKJJWKMO-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.97
Rot. Bonds4

About methyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate

methyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate (PubChem CID 149285993) has the molecular formula C22H20FN3O5S and a molecular weight of 457.48 g/mol. Its IUPAC name is methyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate
PubChem CID149285993
Molecular FormulaC22H20FN3O5S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Namemethyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)NC(=O)Nc2c3c(c(C#N)c4c2CCC4)CCC3)c1
InChIInChI=1S/C22H20FN3O5S/c1-31-21(27)12-8-9-18(23)19(10-12)32(29,30)26-22(28)25-20-15-6-2-4-13(15)17(11-24)14-5-3-7-16(14)20/h8-10H,2-7H2,1H3,(H2,25,26,28)
InChIKeyXTXBLFZKJJWKMO-UHFFFAOYSA-N
XLogP2.97
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate (CID 149285993) is methyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(S(=O)(=O)NC(=O)Nc2c3c(c(C#N)c4c2CCC4)CCC3)c1.
What is the InChIKey of methyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate?
The InChIKey is XTXBLFZKJJWKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5S/c1-31-21(27)12-8-9-18(23)19(10-12)32(29,30)26-22(28)25-20-15-6-2-4-13(15)17(11-24)14-5-3-7-16(14)20/h8-10H,2-7H2,1H3,(H2,25,26,28).
What are the key properties of methyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate?
methyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate has a molecular weight of 457.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 149285993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).