1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C23H28N2O4S — CID 95078996

IUPAC1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)N3CCCCC[C@@H]3c3cccc(C)c3)ccc21
InChIInChI=1S/C23H28N2O4S/c1-17-7-6-8-19(15-17)21-9-4-3-5-12-25(21)30(27,28)20-10-11-22-23(16-20)29-14-13-24(22)18(2)26/h6-8,10-11,15-16,21H,3-5,9,12-14H2,1-2H3/t21-/m1/s1
InChIKeyZMIZSLZUYFJGBZ-OAQYLSRUSA-N
MW428.55 g/mol
LogP4.05
Rot. Bonds3

About 1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 95078996) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID95078996
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)N3CCCCC[C@@H]3c3cccc(C)c3)ccc21
InChIInChI=1S/C23H28N2O4S/c1-17-7-6-8-19(15-17)21-9-4-3-5-12-25(21)30(27,28)20-10-11-22-23(16-20)29-14-13-24(22)18(2)26/h6-8,10-11,15-16,21H,3-5,9,12-14H2,1-2H3/t21-/m1/s1
InChIKeyZMIZSLZUYFJGBZ-OAQYLSRUSA-N
XLogP4.05
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone with MolForge

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Related Compounds

1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20895710
1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 92893967
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95078859
2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096220
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95079122
4-acetyl-N-cycloheptyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 126457873
1-[6-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20969859
7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 7210577
(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 95079015
3-methyl-6-[(2S)-2-(3-methylphenyl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 51550811
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 95078996) is 1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is CC(=O)N1CCOc2cc(S(=O)(=O)N3CCCCC[C@@H]3c3cccc(C)c3)ccc21.
What is the InChIKey of 1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is ZMIZSLZUYFJGBZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-17-7-6-8-19(15-17)21-9-4-3-5-12-25(21)30(27,28)20-10-11-22-23(16-20)29-14-13-24(22)18(2)26/h6-8,10-11,15-16,21H,3-5,9,12-14H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 428.55 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 95078996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).