benzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate

C19H18N4O5S — CID 134450685

IUPACbenzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate
SMILESO=C(OCc1ccccc1)S(=O)(=O)N1C[C@H](Cn2ccnn2)Oc2ccccc21
InChIInChI=1S/C19H18N4O5S/c24-19(27-14-15-6-2-1-3-7-15)29(25,26)23-13-16(12-22-11-10-20-21-22)28-18-9-5-4-8-17(18)23/h1-11,16H,12-14H2/t16-/m0/s1
InChIKeyWLHPLCYTPXECSM-INIZCTEOSA-N
MW414.44 g/mol
LogP2.21
Rot. Bonds5

About benzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate

benzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate (PubChem CID 134450685) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is benzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate.

Molecular Properties

Compound Namebenzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate
PubChem CID134450685
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Namebenzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate
SMILESO=C(OCc1ccccc1)S(=O)(=O)N1C[C@H](Cn2ccnn2)Oc2ccccc21
InChIInChI=1S/C19H18N4O5S/c24-19(27-14-15-6-2-1-3-7-15)29(25,26)23-13-16(12-22-11-10-20-21-22)28-18-9-5-4-8-17(18)23/h1-11,16H,12-14H2/t16-/m0/s1
InChIKeyWLHPLCYTPXECSM-INIZCTEOSA-N
XLogP2.21
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl [(2R)-2-(3-oxo-1,2,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate
CID 134450672
benzyl [3-(imidazol-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate
CID 134450693
benzyl N-benzyl-N-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]carbamate
CID 142673022
benzyl [(3R)-3-acetamido-3,4-dihydro-2H-quinolin-1-yl]sulfonylformate
CID 134265889
benzyl N-[2-(triazol-1-yl)ethyl]carbamate
CID 130166648
benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 22882600
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
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
1-benzyltriazole
CID 141250243
benzyl cyclododecylsulfamoylformate
CID 166991953
(2R)-4-ethylsulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125057302
benzyl [(2R,3R)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-chromen-4-yl]sulfonylformate
CID 146174872

Frequently Asked Questions

What is the IUPAC name of benzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate?
The IUPAC name of benzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate (CID 134450685) is benzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate.
What is the SMILES notation for benzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate?
The canonical SMILES for benzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate is O=C(OCc1ccccc1)S(=O)(=O)N1C[C@H](Cn2ccnn2)Oc2ccccc21.
What is the InChIKey of benzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate?
The InChIKey is WLHPLCYTPXECSM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N4O5S/c24-19(27-14-15-6-2-1-3-7-15)29(25,26)23-13-16(12-22-11-10-20-21-22)28-18-9-5-4-8-17(18)23/h1-11,16H,12-14H2/t16-/m0/s1.
What are the key properties of benzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate?
benzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate has a molecular weight of 414.44 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2S)-2-(triazol-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonylformate is sourced from PubChem (CID 134450685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).