benzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate

C21H22N2O5S — CID 134265864

IUPACbenzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate
SMILESCC(=O)NCC1=Cc2ccccc2N(S(=O)(=O)C(=O)OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C21H22N2O5S/c1-15-19(13-22-16(2)24)12-18-10-6-7-11-20(18)23(15)29(26,27)21(25)28-14-17-8-4-3-5-9-17/h3-12,15H,13-14H2,1-2H3,(H,22,24)/t15-/m1/s1
InChIKeyQCJDKENCVIKHOC-OAHLLOKOSA-N
MW414.48 g/mol
LogP3.08
Rot. Bonds5

About benzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate

benzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate (PubChem CID 134265864) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is benzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate.

Molecular Properties

Compound Namebenzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate
PubChem CID134265864
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Namebenzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate
SMILESCC(=O)NCC1=Cc2ccccc2N(S(=O)(=O)C(=O)OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C21H22N2O5S/c1-15-19(13-22-16(2)24)12-18-10-6-7-11-20(18)23(15)29(26,27)21(25)28-14-17-8-4-3-5-9-17/h3-12,15H,13-14H2,1-2H3,(H,22,24)/t15-/m1/s1
InChIKeyQCJDKENCVIKHOC-OAHLLOKOSA-N
XLogP3.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid
CID 134265867
benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate
CID 134265889
2,2-dimethyl-3-[(2R,3S)-2-methyl-1-phenylmethoxycarbonylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
CID 134265868
N-benzylacetamide;ethanamine
CID 22257034
N-benzylacetamide;toluene
CID 175498463
1-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]ethanone
CID 157401407
benzyl [(2S,3R)-3-methyl-2-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate
CID 134450695
benzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate
CID 134450672
benzyl acetate
CID 8785
N-(phenylmethoxymethyl)acetamide
CID 91608192
benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate
CID 78786053
benzyl 3-ethoxy-5-methylcyclohexa-1,3-diene-1-carboxylate
CID 138483318

Frequently Asked Questions

What is the IUPAC name of benzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate?
The IUPAC name of benzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate (CID 134265864) is benzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate.
What is the SMILES notation for benzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate?
The canonical SMILES for benzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate is CC(=O)NCC1=Cc2ccccc2N(S(=O)(=O)C(=O)OCc2ccccc2)[C@@H]1C.
What is the InChIKey of benzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate?
The InChIKey is QCJDKENCVIKHOC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-15-19(13-22-16(2)24)12-18-10-6-7-11-20(18)23(15)29(26,27)21(25)28-14-17-8-4-3-5-9-17/h3-12,15H,13-14H2,1-2H3,(H,22,24)/t15-/m1/s1.
What are the key properties of benzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate?
benzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate has a molecular weight of 414.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2R)-3-(acetamidomethyl)-2-methyl-2H-quinolin-1-yl]sulfonylformate is sourced from PubChem (CID 134265864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).