3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C24H20ClF2NO6S — CID 138596555

IUPAC3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(OC(F)F)c2)c2cc(-c3cccc(Cl)c3)ccc2O1
InChIInChI=1S/C24H20ClF2NO6S/c25-17-4-1-3-15(11-17)16-7-9-22-21(12-16)28(14-19(33-22)8-10-23(29)30)35(31,32)20-6-2-5-18(13-20)34-24(26)27/h1-7,9,11-13,19,24H,8,10,14H2,(H,29,30)/t19-/m0/s1
InChIKeyCCDIRUZQJCHIFO-IBGZPJMESA-N
MW523.94 g/mol
LogP5.43
Rot. Bonds8

About 3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 138596555) has the molecular formula C24H20ClF2NO6S and a molecular weight of 523.94 g/mol. Its IUPAC name is 3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
PubChem CID138596555
Molecular FormulaC24H20ClF2NO6S
Molecular Weight523.94 g/mol
Exact Mass523.07
IUPAC Name3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(OC(F)F)c2)c2cc(-c3cccc(Cl)c3)ccc2O1
InChIInChI=1S/C24H20ClF2NO6S/c25-17-4-1-3-15(11-17)16-7-9-22-21(12-16)28(14-19(33-22)8-10-23(29)30)35(31,32)20-6-2-5-18(13-20)34-24(26)27/h1-7,9,11-13,19,24H,8,10,14H2,(H,29,30)/t19-/m0/s1
InChIKeyCCDIRUZQJCHIFO-IBGZPJMESA-N
XLogP5.43
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.94
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 148798814
3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 159678470
7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid
CID 159620894
3-[(2S)-4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 129278494
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-[6-[2-(2-cyanophenyl)ethenyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 123547444
4-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylbutanoic acid
CID 138596491
3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 147998771
3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 126662284
methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
CID 129278787
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
methyl 3-[4-[3-(difluoromethoxy)phenyl]sulfonyl-6-[(E)-2-pyridin-2-ylethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
CID 129278799

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 138596555) is 3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(OC(F)F)c2)c2cc(-c3cccc(Cl)c3)ccc2O1.
What is the InChIKey of 3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The InChIKey is CCDIRUZQJCHIFO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20ClF2NO6S/c25-17-4-1-3-15(11-17)16-7-9-22-21(12-16)28(14-19(33-22)8-10-23(29)30)35(31,32)20-6-2-5-18(13-20)34-24(26)27/h1-7,9,11-13,19,24H,8,10,14H2,(H,29,30)/t19-/m0/s1.
What are the key properties of 3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 523.94 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 138596555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).