3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol

C25H27NO5S — CID 158366642

IUPAC3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol
SMILESCOc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C)c2)C[C@H](CCCO)O3)c1
InChIInChI=1S/C25H27NO5S/c1-18-6-3-10-23(14-18)32(28,29)26-17-22(9-5-13-27)31-25-12-11-20(16-24(25)26)19-7-4-8-21(15-19)30-2/h3-4,6-8,10-12,14-16,22,27H,5,9,13,17H2,1-2H3/t22-/m0/s1
InChIKeyGUCMXGGEOFPRFY-QFIPXVFZSA-N
MW453.56 g/mol
LogP4.40
Rot. Bonds7

About 3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol

3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol (PubChem CID 158366642) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol
PubChem CID158366642
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol
SMILESCOc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C)c2)C[C@H](CCCO)O3)c1
InChIInChI=1S/C25H27NO5S/c1-18-6-3-10-23(14-18)32(28,29)26-17-22(9-5-13-27)31-25-12-11-20(16-24(25)26)19-7-4-8-21(15-19)30-2/h3-4,6-8,10-12,14-16,22,27H,5,9,13,17H2,1-2H3/t22-/m0/s1
InChIKeyGUCMXGGEOFPRFY-QFIPXVFZSA-N
XLogP4.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propoxy]-4H-1,2-oxazol-5-one
CID 158039327
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
3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
CID 158576422
7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid
CID 159620894
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
3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol
CID 138596322
3-[(2S)-6-[(E)-2-(2,6-dichloro-4-methoxyphenyl)ethenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 134266032
3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 138596555
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
1-[3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]azetidin-1-yl]ethanone
CID 158421963
methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate
CID 149275652

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol?
The IUPAC name of 3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol (CID 158366642) is 3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol is COc1cccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C)c2)C[C@H](CCCO)O3)c1.
What is the InChIKey of 3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol?
The InChIKey is GUCMXGGEOFPRFY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-18-6-3-10-23(14-18)32(28,29)26-17-22(9-5-13-27)31-25-12-11-20(16-24(25)26)19-7-4-8-21(15-19)30-2/h3-4,6-8,10-12,14-16,22,27H,5,9,13,17H2,1-2H3/t22-/m0/s1.
What are the key properties of 3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol?
3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol has a molecular weight of 453.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol is sourced from PubChem (CID 158366642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).