tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate

C20H30N2O7S — CID 129205198

IUPACtert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCOC1c2ccc(S(=O)(=O)N(C)C(=O)OC(C)(C)C)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O7S/c1-19(2,3)28-17(23)21(7)30(25,26)14-9-10-15-13(11-14)12-22(16(15)27-8)18(24)29-20(4,5)6/h9-11,16H,12H2,1-8H3
InChIKeyRYSVPOQRJYFXAR-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 129205198) has the molecular formula C20H30N2O7S and a molecular weight of 442.53 g/mol. Its IUPAC name is tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID129205198
Molecular FormulaC20H30N2O7S
Molecular Weight442.53 g/mol
Exact Mass442.18
IUPAC Nametert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCOC1c2ccc(S(=O)(=O)N(C)C(=O)OC(C)(C)C)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O7S/c1-19(2,3)28-17(23)21(7)30(25,26)14-9-10-15-13(11-14)12-22(16(15)27-8)18(24)29-20(4,5)6/h9-11,16H,12H2,1-8H3
InChIKeyRYSVPOQRJYFXAR-UHFFFAOYSA-N
XLogP3.64
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate (CID 129205198) is tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate is COC1c2ccc(S(=O)(=O)N(C)C(=O)OC(C)(C)C)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is RYSVPOQRJYFXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O7S/c1-19(2,3)28-17(23)21(7)30(25,26)14-9-10-15-13(11-14)12-22(16(15)27-8)18(24)29-20(4,5)6/h9-11,16H,12H2,1-8H3.
What are the key properties of tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 442.53 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 129205198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).