4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid

C21H24N2O5S — CID 69079252

IUPAC4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)OCC(C2CCN(C(=O)O)CC2)N3)cc1
InChIInChI=1S/C21H24N2O5S/c1-29(26,27)17-5-2-14(3-6-17)16-4-7-18-20(12-16)28-13-19(22-18)15-8-10-23(11-9-15)21(24)25/h2-7,12,15,19,22H,8-11,13H2,1H3,(H,24,25)
InChIKeyUHYUIBVNQXFSMH-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.32
Rot. Bonds3

About 4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid

4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid (PubChem CID 69079252) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid
PubChem CID69079252
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc3c(c2)OCC(C2CCN(C(=O)O)CC2)N3)cc1
InChIInChI=1S/C21H24N2O5S/c1-29(26,27)17-5-2-14(3-6-17)16-4-7-18-20(12-16)28-13-19(22-18)15-8-10-23(11-9-15)21(24)25/h2-7,12,15,19,22H,8-11,13H2,1H3,(H,24,25)
InChIKeyUHYUIBVNQXFSMH-UHFFFAOYSA-N
XLogP3.32
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid (CID 69079252) is 4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(-c2ccc3c(c2)OCC(C2CCN(C(=O)O)CC2)N3)cc1.
What is the InChIKey of 4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid?
The InChIKey is UHYUIBVNQXFSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-29(26,27)17-5-2-14(3-6-17)16-4-7-18-20(12-16)28-13-19(22-18)15-8-10-23(11-9-15)21(24)25/h2-7,12,15,19,22H,8-11,13H2,1H3,(H,24,25).
What are the key properties of 4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid?
4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid has a molecular weight of 416.50 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-methylsulfonylphenyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69079252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).