5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid

C17H22N2O7S — CID 129205304

IUPAC5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C1CC1)S(=O)(=O)c1ccc2c(c1)CN(C(=O)O)C2O
InChIInChI=1S/C17H22N2O7S/c1-17(2,3)26-16(23)19(11-4-5-11)27(24,25)12-6-7-13-10(8-12)9-18(14(13)20)15(21)22/h6-8,11,14,20H,4-5,9H2,1-3H3,(H,21,22)
InChIKeyNJTBKBROYUMURH-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.26
Rot. Bonds3

About 5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid

5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 129205304) has the molecular formula C17H22N2O7S and a molecular weight of 398.44 g/mol. Its IUPAC name is 5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID129205304
Molecular FormulaC17H22N2O7S
Molecular Weight398.44 g/mol
Exact Mass398.11
IUPAC Name5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C1CC1)S(=O)(=O)c1ccc2c(c1)CN(C(=O)O)C2O
InChIInChI=1S/C17H22N2O7S/c1-17(2,3)26-16(23)19(11-4-5-11)27(24,25)12-6-7-13-10(8-12)9-18(14(13)20)15(21)22/h6-8,11,14,20H,4-5,9H2,1-3H3,(H,21,22)
InChIKeyNJTBKBROYUMURH-UHFFFAOYSA-N
XLogP2.26
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclopropylsulfonyl-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid
CID 129205429
tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 129205198
tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate
CID 129205358
5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 146473623
tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate
CID 10991820
tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129205461
tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate
CID 145332122
tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate
CID 175715301
(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]pyrrolidine-1-carboxylic acid
CID 174945035
tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 165163054
trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate
CID 140810486
1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 91666171

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid (CID 129205304) is 5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid is CC(C)(C)OC(=O)N(C1CC1)S(=O)(=O)c1ccc2c(c1)CN(C(=O)O)C2O.
What is the InChIKey of 5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is NJTBKBROYUMURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O7S/c1-17(2,3)26-16(23)19(11-4-5-11)27(24,25)12-6-7-13-10(8-12)9-18(14(13)20)15(21)22/h6-8,11,14,20H,4-5,9H2,1-3H3,(H,21,22).
What are the key properties of 5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid?
5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 398.44 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 129205304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).