(1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol

C17H19NO4S — CID 94178969

IUPAC(1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol
SMILESCS(=O)(=O)c1ccc([C@@H](O)CN2CCOc3ccccc32)cc1
InChIInChI=1S/C17H19NO4S/c1-23(20,21)14-8-6-13(7-9-14)16(19)12-18-10-11-22-17-5-3-2-4-15(17)18/h2-9,16,19H,10-12H2,1H3/t16-/m0/s1
InChIKeyDXLHPBRPLNRUBD-INIZCTEOSA-N
MW333.41 g/mol
LogP2.02
Rot. Bonds4

About (1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol

(1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 94178969) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is (1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol
PubChem CID94178969
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name(1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol
SMILESCS(=O)(=O)c1ccc([C@@H](O)CN2CCOc3ccccc32)cc1
InChIInChI=1S/C17H19NO4S/c1-23(20,21)14-8-6-13(7-9-14)16(19)12-18-10-11-22-17-5-3-2-4-15(17)18/h2-9,16,19H,10-12H2,1H3/t16-/m0/s1
InChIKeyDXLHPBRPLNRUBD-INIZCTEOSA-N
XLogP2.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(2-fluorophenyl)ethanol
CID 110888195
(Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol
CID 20840402
2-(2-methyl-2,3-dihydroindol-1-yl)-1-(4-methylsulfonylphenyl)ethanol
CID 110897176
2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
CID 110897310
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 110898516
4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 119134717
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide
CID 56567258
2-[2-(2,3-dihydroindol-1-ylmethyl)pyrrolidin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
CID 49233945
(1S)-1-(4-methylsulfonylphenyl)-2-[(2S)-2-phenylpyrrolidin-1-yl]ethanol
CID 125145320
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90241538
1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110754927
2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-methylsulfonylbutan-1-one
CID 61258539

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of (1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol (CID 94178969) is (1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for (1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for (1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol is CS(=O)(=O)c1ccc([C@@H](O)CN2CCOc3ccccc32)cc1.
What is the InChIKey of (1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is DXLHPBRPLNRUBD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-23(20,21)14-8-6-13(7-9-14)16(19)12-18-10-11-22-17-5-3-2-4-15(17)18/h2-9,16,19H,10-12H2,1H3/t16-/m0/s1.
What are the key properties of (1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol?
(1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 333.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 94178969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).