3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide

C17H18N2O4S — CID 40889445

IUPAC3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c1
InChIInChI=1S/C17H18N2O4S/c1-12-4-3-5-14(10-12)24(21,22)18-13-6-7-16-15(11-13)17(20)19(2)8-9-23-16/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyHXSTUEUCPSIUEC-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.26
Rot. Bonds3

About 3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide

3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide (PubChem CID 40889445) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
PubChem CID40889445
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c1
InChIInChI=1S/C17H18N2O4S/c1-12-4-3-5-14(10-12)24(21,22)18-13-6-7-16-15(11-13)17(20)19(2)8-9-23-16/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyHXSTUEUCPSIUEC-UHFFFAOYSA-N
XLogP2.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
CID 40889462
3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
CID 110639725
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide
CID 40889470
2,3,5,6-tetramethyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
CID 18571603
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide
CID 44964443
1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide
CID 71806091
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide
CID 40889465
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-(3-methylphenyl)acetamide
CID 40957969
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide
CID 112989275
3-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)benzenesulfonamide
CID 110729389
N-(4-oxo-2,3-dihydrochromen-6-yl)benzenesulfonamide
CID 69057035
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4783634

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide?
The IUPAC name of 3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide (CID 40889445) is 3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide?
The canonical SMILES for 3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c1.
What is the InChIKey of 3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide?
The InChIKey is HXSTUEUCPSIUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-4-3-5-14(10-12)24(21,22)18-13-6-7-16-15(11-13)17(20)19(2)8-9-23-16/h3-7,10-11,18H,8-9H2,1-2H3.
What are the key properties of 3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide?
3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide has a molecular weight of 346.41 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 40889445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).