benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate

C19H20N2O5S — CID 134265889

IUPACbenzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate
SMILESCC(=O)N[C@@H]1Cc2ccccc2N(S(=O)(=O)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H20N2O5S/c1-14(22)20-17-11-16-9-5-6-10-18(16)21(12-17)27(24,25)19(23)26-13-15-7-3-2-4-8-15/h2-10,17H,11-13H2,1H3,(H,20,22)/t17-/m1/s1
InChIKeyDHBOHANECAJINS-QGZVFWFLSA-N
MW388.45 g/mol
LogP2.22
Rot. Bonds4

About benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate

benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate (PubChem CID 134265889) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate.

Molecular Properties

Compound Namebenzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate
PubChem CID134265889
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Namebenzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate
SMILESCC(=O)N[C@@H]1Cc2ccccc2N(S(=O)(=O)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H20N2O5S/c1-14(22)20-17-11-16-9-5-6-10-18(16)21(12-17)27(24,25)19(23)26-13-15-7-3-2-4-8-15/h2-10,17H,11-13H2,1H3,(H,20,22)/t17-/m1/s1
InChIKeyDHBOHANECAJINS-QGZVFWFLSA-N
XLogP2.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate?
The IUPAC name of benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate (CID 134265889) is benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate.
What is the SMILES notation for benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate?
The canonical SMILES for benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate is CC(=O)N[C@@H]1Cc2ccccc2N(S(=O)(=O)C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate?
The InChIKey is DHBOHANECAJINS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-14(22)20-17-11-16-9-5-6-10-18(16)21(12-17)27(24,25)19(23)26-13-15-7-3-2-4-8-15/h2-10,17H,11-13H2,1H3,(H,20,22)/t17-/m1/s1.
What are the key properties of benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate?
benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate has a molecular weight of 388.45 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate is sourced from PubChem (CID 134265889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).