N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide

C17H20N2O3S — CID 110639625

IUPACN-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide
SMILESCN1CCOc2ccc(NS(=O)(=O)CCc3ccccc3)cc21
InChIInChI=1S/C17H20N2O3S/c1-19-10-11-22-17-8-7-15(13-16(17)19)18-23(20,21)12-9-14-5-3-2-4-6-14/h2-8,13,18H,9-12H2,1H3
InChIKeyGKSHDIOLOWQCGY-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.50
Rot. Bonds5

About N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide

N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide (PubChem CID 110639625) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide
PubChem CID110639625
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide
SMILESCN1CCOc2ccc(NS(=O)(=O)CCc3ccccc3)cc21
InChIInChI=1S/C17H20N2O3S/c1-19-10-11-22-17-8-7-15(13-16(17)19)18-23(20,21)12-9-14-5-3-2-4-6-14/h2-8,13,18H,9-12H2,1H3
InChIKeyGKSHDIOLOWQCGY-UHFFFAOYSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide
CID 40958027
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide
CID 110639705
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide
CID 40958207
2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide
CID 119889219
benzyl N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110639583
2-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide;dihydrochloride
CID 119889218
N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-phenylpropanamide
CID 110412876
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-phenylethanesulfonamide
CID 40956907
1-(4-methylphenyl)-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide
CID 110639856
N-(3-amino-4-methylphenyl)-2-phenylethanesulfonamide
CID 39395711
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)furan-2-carboxamide
CID 110639535
N-[4-(2-methylmorpholine-4-carbonyl)phenyl]-2-phenylethanesulfonamide
CID 110352756

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide?
The IUPAC name of N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide (CID 110639625) is N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide.
What is the SMILES notation for N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide?
The canonical SMILES for N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide is CN1CCOc2ccc(NS(=O)(=O)CCc3ccccc3)cc21.
What is the InChIKey of N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide?
The InChIKey is GKSHDIOLOWQCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-19-10-11-22-17-8-7-15(13-16(17)19)18-23(20,21)12-9-14-5-3-2-4-6-14/h2-8,13,18H,9-12H2,1H3.
What are the key properties of N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide?
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide has a molecular weight of 332.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-phenylethanesulfonamide is sourced from PubChem (CID 110639625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).