2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione

C24H18BrFN2O6S — CID 126662462

IUPAC2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(S(=O)(=O)N2CC(CN3C(=O)c4ccccc4C3=O)Oc3ccc(Br)cc32)cc1F
InChIInChI=1S/C24H18BrFN2O6S/c1-33-21-9-7-16(11-19(21)26)35(31,32)28-13-15(34-22-8-6-14(25)10-20(22)28)12-27-23(29)17-4-2-3-5-18(17)24(27)30/h2-11,15H,12-13H2,1H3
InChIKeyCKUACHNLKPURIM-UHFFFAOYSA-N
MW561.39 g/mol
LogP3.85
Rot. Bonds5

About 2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione

2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 126662462) has the molecular formula C24H18BrFN2O6S and a molecular weight of 561.39 g/mol. Its IUPAC name is 2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione
PubChem CID126662462
Molecular FormulaC24H18BrFN2O6S
Molecular Weight561.39 g/mol
Exact Mass560.01
IUPAC Name2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(S(=O)(=O)N2CC(CN3C(=O)c4ccccc4C3=O)Oc3ccc(Br)cc32)cc1F
InChIInChI=1S/C24H18BrFN2O6S/c1-33-21-9-7-16(11-19(21)26)35(31,32)28-13-15(34-22-8-6-14(25)10-20(22)28)12-27-23(29)17-4-2-3-5-18(17)24(27)30/h2-11,15H,12-13H2,1H3
InChIKeyCKUACHNLKPURIM-UHFFFAOYSA-N
XLogP3.85
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 129278558
2-[[(2S)-6-amino-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione
CID 118164907
methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate
CID 149275652
(2S)-6-(2,5-difluorophenyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-[[[2-hydroxyethyl(methyl)sulfamoyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine
CID 138627600
2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione
CID 122615890
1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
CID 166991537
2-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 122614774
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122633236
tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate
CID 129293253
N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide
CID 138596604
5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide
CID 158650668
3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122637898

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione (CID 126662462) is 2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione is COc1ccc(S(=O)(=O)N2CC(CN3C(=O)c4ccccc4C3=O)Oc3ccc(Br)cc32)cc1F.
What is the InChIKey of 2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is CKUACHNLKPURIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN2O6S/c1-33-21-9-7-16(11-19(21)26)35(31,32)28-13-15(34-22-8-6-14(25)10-20(22)28)12-27-23(29)17-4-2-3-5-18(17)24(27)30/h2-11,15H,12-13H2,1H3.
What are the key properties of 2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione?
2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 561.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 126662462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).