benzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate

C24H28N2O6S — CID 134454718

IUPACbenzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
SMILESCO/C(=N\NC=O)[C@@H](C)C[C@@H]1Cc2ccccc2C(S(=O)(=O)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H28N2O6S/c1-17(23(31-2)26-25-16-27)12-19-13-20-10-6-7-11-21(20)22(14-19)33(29,30)24(28)32-15-18-8-4-3-5-9-18/h3-11,16-17,19,22H,12-15H2,1-2H3,(H,25,27)/b26-23-/t17-,19+,22?/m0/s1
InChIKeyQFMFQRAZCVXPLK-NCJRXOMSSA-N
MW472.56 g/mol
LogP3.77
Rot. Bonds8

About benzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate

benzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate (PubChem CID 134454718) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is benzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate.

Molecular Properties

Compound Namebenzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
PubChem CID134454718
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Namebenzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
SMILESCO/C(=N\NC=O)[C@@H](C)C[C@@H]1Cc2ccccc2C(S(=O)(=O)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H28N2O6S/c1-17(23(31-2)26-25-16-27)12-19-13-20-10-6-7-11-21(20)22(14-19)33(29,30)24(28)32-15-18-8-4-3-5-9-18/h3-11,16-17,19,22H,12-15H2,1-2H3,(H,25,27)/b26-23-/t17-,19+,22?/m0/s1
InChIKeyQFMFQRAZCVXPLK-NCJRXOMSSA-N
XLogP3.77
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

benzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
CID 134450791
benzyl [(3R)-3-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
CID 134450813
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
(1-oxo-1-phenylmethoxypropan-2-yl) 3-cyclopropyl-2-(methylamino)propanoate
CID 130176818
1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
CID 172654611
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226
benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate
CID 134265889
benzyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]propanoate
CID 169224942
benzyl [(2R,3R)-2-methyl-3-[methyl-(5-oxo-4H-1,2,4-oxadiazol-3-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
CID 137305188
(2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 58363617
benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 70835288
methyl 3-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 77428227

Frequently Asked Questions

What is the IUPAC name of benzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate?
The IUPAC name of benzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate (CID 134454718) is benzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate.
What is the SMILES notation for benzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate?
The canonical SMILES for benzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate is CO/C(=N\NC=O)[C@@H](C)C[C@@H]1Cc2ccccc2C(S(=O)(=O)C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate?
The InChIKey is QFMFQRAZCVXPLK-NCJRXOMSSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-17(23(31-2)26-25-16-27)12-19-13-20-10-6-7-11-21(20)22(14-19)33(29,30)24(28)32-15-18-8-4-3-5-9-18/h3-11,16-17,19,22H,12-15H2,1-2H3,(H,25,27)/b26-23-/t17-,19+,22?/m0/s1.
What are the key properties of benzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate?
benzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate has a molecular weight of 472.56 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate is sourced from PubChem (CID 134454718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).