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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate
CID 129205358
5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid
CID 129205304
5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 146473623
tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129205461
tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate
CID 67188658
1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 91666171
2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 7145130
tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate
CID 145332122
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838
tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129224399

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).