methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate

C21H24BrNO6S — CID 149275652

IUPACmethyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(CO)C[C@H]1CN(S(=O)(=O)c2cccc(C)c2)c2cc(Br)ccc2O1
InChIInChI=1S/C21H24BrNO6S/c1-14-5-4-6-17(9-14)30(26,27)23-12-16(11-21(2,13-24)20(25)28-3)29-19-8-7-15(22)10-18(19)23/h4-10,16,24H,11-13H2,1-3H3/t16-,21?/m0/s1
InChIKeyXRYFVNALFIVQEG-BJQOMGFOSA-N
MW498.40 g/mol
LogP3.28
Rot. Bonds6

About methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate

methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate (PubChem CID 149275652) has the molecular formula C21H24BrNO6S and a molecular weight of 498.40 g/mol. Its IUPAC name is methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate
PubChem CID149275652
Molecular FormulaC21H24BrNO6S
Molecular Weight498.40 g/mol
Exact Mass497.05
IUPAC Namemethyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(CO)C[C@H]1CN(S(=O)(=O)c2cccc(C)c2)c2cc(Br)ccc2O1
InChIInChI=1S/C21H24BrNO6S/c1-14-5-4-6-17(9-14)30(26,27)23-12-16(11-21(2,13-24)20(25)28-3)29-19-8-7-15(22)10-18(19)23/h4-10,16,24H,11-13H2,1-3H3/t16-,21?/m0/s1
InChIKeyXRYFVNALFIVQEG-BJQOMGFOSA-N
XLogP3.28
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate with MolForge

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Related Compounds

tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate
CID 129293253
(3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid
CID 146689653
3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]cyclobutane-1,1-dicarboxylic acid
CID 160614159
3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
CID 158576422
3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol
CID 158366642
methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
CID 159417250
methyl 3-[(2S)-6-(cyclohexylidenemethyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
CID 129293202
3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 129278558
(2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 159433577
5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one
CID 146738797
3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 159678470
(2S)-2-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoic acid
CID 131990505

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate (CID 149275652) is methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate is COC(=O)C(C)(CO)C[C@H]1CN(S(=O)(=O)c2cccc(C)c2)c2cc(Br)ccc2O1.
What is the InChIKey of methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate?
The InChIKey is XRYFVNALFIVQEG-BJQOMGFOSA-N. The full InChI is InChI=1S/C21H24BrNO6S/c1-14-5-4-6-17(9-14)30(26,27)23-12-16(11-21(2,13-24)20(25)28-3)29-19-8-7-15(22)10-18(19)23/h4-10,16,24H,11-13H2,1-3H3/t16-,21?/m0/s1.
What are the key properties of methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate?
methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate has a molecular weight of 498.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 149275652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).