benzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate

C23H24N2O4S — CID 134450791

IUPACbenzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
SMILESCn1ccnc1C[C@@H]1Cc2ccccc2C(S(=O)(=O)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H24N2O4S/c1-25-12-11-24-22(25)15-18-13-19-9-5-6-10-20(19)21(14-18)30(27,28)23(26)29-16-17-7-3-2-4-8-17/h2-12,18,21H,13-16H2,1H3/t18-,21?/m1/s1
InChIKeyQTQVXXOLJIQAAR-ITUIMRKVSA-N
MW424.52 g/mol
LogP4.02
Rot. Bonds5

About benzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate

benzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate (PubChem CID 134450791) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is benzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate.

Molecular Properties

Compound Namebenzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
PubChem CID134450791
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Namebenzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
SMILESCn1ccnc1C[C@@H]1Cc2ccccc2C(S(=O)(=O)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H24N2O4S/c1-25-12-11-24-22(25)15-18-13-19-9-5-6-10-20(19)21(14-18)30(27,28)23(26)29-16-17-7-3-2-4-8-17/h2-12,18,21H,13-16H2,1H3/t18-,21?/m1/s1
InChIKeyQTQVXXOLJIQAAR-ITUIMRKVSA-N
XLogP4.02
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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 [(3R)-3-[(2S,3Z)-3-(formylhydrazinylidene)-3-methoxy-2-methylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate
CID 134454718
benzyl 2-ethylimidazole-1-carboxylate
CID 23385831
benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate
CID 134450693
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylimidazol-2-yl)ethanamine
CID 79761477
methyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate
CID 165163530
benzyl 2-propylimidazole-1-carboxylate
CID 67949202
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
benzyl 2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetate
CID 90561830
benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 70835288
benzyl N-[2-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]-2-oxoethyl]carbamate
CID 91814583
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226

Frequently Asked Questions

What is the IUPAC name of benzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate?
The IUPAC name of benzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate (CID 134450791) is benzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate.
What is the SMILES notation for benzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate?
The canonical SMILES for benzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate is Cn1ccnc1C[C@@H]1Cc2ccccc2C(S(=O)(=O)C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate?
The InChIKey is QTQVXXOLJIQAAR-ITUIMRKVSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-25-12-11-24-22(25)15-18-13-19-9-5-6-10-20(19)21(14-18)30(27,28)23(26)29-16-17-7-3-2-4-8-17/h2-12,18,21H,13-16H2,1H3/t18-,21?/m1/s1.
What are the key properties of benzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate?
benzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate has a molecular weight of 424.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(3S)-3-[(1-methylimidazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]sulfonylformate is sourced from PubChem (CID 134450791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).