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

C22H23N3O6S — CID 137305188

IUPACbenzyl [(2R,3R)-2-methyl-3-[methyl-(5-oxo-4H-1,2,4-oxadiazol-3-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
SMILESC[C@H]1C(S(=O)(=O)C(=O)OCc2ccccc2)c2ccccc2C[C@H]1N(C)c1noc(=O)[nH]1
InChIInChI=1S/C22H23N3O6S/c1-14-18(25(2)20-23-21(26)31-24-20)12-16-10-6-7-11-17(16)19(14)32(28,29)22(27)30-13-15-8-4-3-5-9-15/h3-11,14,18-19H,12-13H2,1-2H3,(H,23,24,26)/t14-,18-,19?/m1/s1
InChIKeyWVQKIFCHZRAOAA-QSFPRURJSA-N
MW457.51 g/mol
LogP2.85
Rot. Bonds5

About 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

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 (PubChem CID 137305188) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl [(2R,3R)-2-methyl-3-[methyl-(5-oxo-4H-1,2,4-oxadiazol-3-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
PubChem CID137305188
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Namebenzyl [(2R,3R)-2-methyl-3-[methyl-(5-oxo-4H-1,2,4-oxadiazol-3-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
SMILESC[C@H]1C(S(=O)(=O)C(=O)OCc2ccccc2)c2ccccc2C[C@H]1N(C)c1noc(=O)[nH]1
InChIInChI=1S/C22H23N3O6S/c1-14-18(25(2)20-23-21(26)31-24-20)12-16-10-6-7-11-17(16)19(14)32(28,29)22(27)30-13-15-8-4-3-5-9-15/h3-11,14,18-19H,12-13H2,1-2H3,(H,23,24,26)/t14-,18-,19?/m1/s1
InChIKeyWVQKIFCHZRAOAA-QSFPRURJSA-N
XLogP2.85
TPSA122.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate
CID 146174872
(2R,3R)-3-methyl-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 144958529
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 [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
CID 134450791
benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 70835288
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
CID 134454718
benzyl N-(1,3-dihydroisoindol-2-yl)-N-methylcarbamate
CID 133060158
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
CID 136710911
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C(S(=O)(=O)C(=O)OCc2ccccc2)c2ccccc2C[C@H]1N(C)c1noc(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is WVQKIFCHZRAOAA-QSFPRURJSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-14-18(25(2)20-23-21(26)31-24-20)12-16-10-6-7-11-17(16)19(14)32(28,29)22(27)30-13-15-8-4-3-5-9-15/h3-11,14,18-19H,12-13H2,1-2H3,(H,23,24,26)/t14-,18-,19?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 457.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137305188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).