methyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C20H21FN2O6S — CID 100797475

IUPACmethyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C20H21FN2O6S/c1-28-20(25)18-12-23(16-5-3-4-6-17(16)29-18)19(24)13-22(30(2,26)27)11-14-7-9-15(21)10-8-14/h3-10,18H,11-13H2,1-2H3/t18-/m0/s1
InChIKeyXRKVZPRAOJQENT-SFHVURJKSA-N
MW436.46 g/mol
LogP1.55
Rot. Bonds6

About methyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 100797475) has the molecular formula C20H21FN2O6S and a molecular weight of 436.46 g/mol. Its IUPAC name is methyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID100797475
Molecular FormulaC20H21FN2O6S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Namemethyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C20H21FN2O6S/c1-28-20(25)18-12-23(16-5-3-4-6-17(16)29-18)19(24)13-22(30(2,26)27)11-14-7-9-15(21)10-8-14/h3-10,18H,11-13H2,1-2H3/t18-/m0/s1
InChIKeyXRKVZPRAOJQENT-SFHVURJKSA-N
XLogP1.55
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-4-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100796083
methyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100790925
methyl 4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179720
methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100797551
methyl (2R)-4-[2-[methylsulfonyl(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100794847
methyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179730
methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179850
methyl (2R)-4-[2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100792083
4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179856
methyl (2S)-4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100791016
methyl (2S)-4-[2-[benzyl(ethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 36800405
(2S)-4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100793186

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 100797475) is methyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of methyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is XRKVZPRAOJQENT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21FN2O6S/c1-28-20(25)18-12-23(16-5-3-4-6-17(16)29-18)19(24)13-22(30(2,26)27)11-14-7-9-15(21)10-8-14/h3-10,18H,11-13H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 100797475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).