tert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate

C22H27N3O6S — CID 129205129

IUPACtert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N(C1CC1)S(=O)(=O)c1ccc2c(C#N)n(C(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C22H27N3O6S/c1-21(2,3)30-19(26)24-13-14-11-16(9-10-17(14)18(24)12-23)32(28,29)25(15-7-8-15)20(27)31-22(4,5)6/h9-11,13,15H,7-8H2,1-6H3
InChIKeyFNFJYCDNOMOGFM-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.38
Rot. Bonds3

About tert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate

tert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate (PubChem CID 129205129) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is tert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate
PubChem CID129205129
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Nametert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N(C1CC1)S(=O)(=O)c1ccc2c(C#N)n(C(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C22H27N3O6S/c1-21(2,3)30-19(26)24-13-14-11-16(9-10-17(14)18(24)12-23)32(28,29)25(15-7-8-15)20(27)31-22(4,5)6/h9-11,13,15H,7-8H2,1-6H3
InChIKeyFNFJYCDNOMOGFM-UHFFFAOYSA-N
XLogP4.38
TPSA118.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate (CID 129205129) is tert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate is CC(C)(C)OC(=O)N(C1CC1)S(=O)(=O)c1ccc2c(C#N)n(C(=O)OC(C)(C)C)cc2c1.
What is the InChIKey of tert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate?
The InChIKey is FNFJYCDNOMOGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-21(2,3)30-19(26)24-13-14-11-16(9-10-17(14)18(24)12-23)32(28,29)25(15-7-8-15)20(27)31-22(4,5)6/h9-11,13,15H,7-8H2,1-6H3.
What are the key properties of tert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate?
tert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]isoindole-2-carboxylate is sourced from PubChem (CID 129205129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).