N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide

C18H20N2O4S — CID 110412876

IUPACN-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide
SMILESCS(=O)(=O)N1CCOc2ccc(NC(=O)CCc3ccccc3)cc21
InChIInChI=1S/C18H20N2O4S/c1-25(22,23)20-11-12-24-17-9-8-15(13-16(17)20)19-18(21)10-7-14-5-3-2-4-6-14/h2-6,8-9,13H,7,10-12H2,1H3,(H,19,21)
InChIKeyQRSVTTYHEHXOPG-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.42
Rot. Bonds5

About N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide

N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide (PubChem CID 110412876) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide
PubChem CID110412876
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC NameN-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide
SMILESCS(=O)(=O)N1CCOc2ccc(NC(=O)CCc3ccccc3)cc21
InChIInChI=1S/C18H20N2O4S/c1-25(22,23)20-11-12-24-17-9-8-15(13-16(17)20)19-18(21)10-7-14-5-3-2-4-6-14/h2-6,8-9,13H,7,10-12H2,1H3,(H,19,21)
InChIKeyQRSVTTYHEHXOPG-UHFFFAOYSA-N
XLogP2.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)propanamide
CID 110412908
phenyl N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110412901
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-phenylpropanamide
CID 110639899
N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-thiophen-2-ylacetamide
CID 110639823
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-3-phenylpropanamide
CID 110778369
3-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propanamide
CID 83626295
2,6-dimethoxy-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)benzamide
CID 110412866
1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea
CID 110639829
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
3-(4-methylphenyl)-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)propanamide
CID 110303450
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide
CID 110639625
2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide
CID 119889219

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide?
The IUPAC name of N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide (CID 110412876) is N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide?
The canonical SMILES for N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide is CS(=O)(=O)N1CCOc2ccc(NC(=O)CCc3ccccc3)cc21.
What is the InChIKey of N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide?
The InChIKey is QRSVTTYHEHXOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-25(22,23)20-11-12-24-17-9-8-15(13-16(17)20)19-18(21)10-7-14-5-3-2-4-6-14/h2-6,8-9,13H,7,10-12H2,1H3,(H,19,21).
What are the key properties of N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide?
N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide has a molecular weight of 360.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide is sourced from PubChem (CID 110412876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).