3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C18H17BrFNO6S — CID 129278558

IUPAC3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILESCOc1cc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(Br)cc32)ccc1F
InChIInChI=1S/C18H17BrFNO6S/c1-26-17-9-13(4-5-14(17)20)28(24,25)21-10-12(3-7-18(22)23)27-16-6-2-11(19)8-15(16)21/h2,4-6,8-9,12H,3,7,10H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyFCBOSWYHTSUUJD-LBPRGKRZSA-N
MW474.30 g/mol
LogP3.42
Rot. Bonds6

About 3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 129278558) has the molecular formula C18H17BrFNO6S and a molecular weight of 474.30 g/mol. Its IUPAC name is 3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
PubChem CID129278558
Molecular FormulaC18H17BrFNO6S
Molecular Weight474.30 g/mol
Exact Mass472.99
IUPAC Name3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILESCOc1cc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(Br)cc32)ccc1F
InChIInChI=1S/C18H17BrFNO6S/c1-26-17-9-13(4-5-14(17)20)28(24,25)21-10-12(3-7-18(22)23)27-16-6-2-11(19)8-15(16)21/h2,4-6,8-9,12H,3,7,10H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyFCBOSWYHTSUUJD-LBPRGKRZSA-N
XLogP3.42
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122637971
2-[[6-bromo-4-(3-fluoro-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]isoindole-1,3-dione
CID 126662462
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
methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
CID 129293164
[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] N-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2-(3-hydroxybut-3-enyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873211
4-[[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-4-oxobutanoic acid
CID 126662275
3-[4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122638022
3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 123354409
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123379737
1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid
CID 157441684
3-[(2S)-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 118191914

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 129278558) is 3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is COc1cc(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(Br)cc32)ccc1F.
What is the InChIKey of 3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The InChIKey is FCBOSWYHTSUUJD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17BrFNO6S/c1-26-17-9-13(4-5-14(17)20)28(24,25)21-10-12(3-7-18(22)23)27-16-6-2-11(19)8-15(16)21/h2,4-6,8-9,12H,3,7,10H2,1H3,(H,22,23)/t12-/m0/s1.
What are the key properties of 3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 474.30 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-6-bromo-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 129278558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).