4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C18H19BrN2O4S — CID 22550733

IUPAC4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)Nc3ccc(Br)c(C)c3)c(C)cc21
InChIInChI=1S/C18H19BrN2O4S/c1-11-8-14(4-5-15(11)19)20-26(23,24)18-10-17-16(9-12(18)2)21(13(3)22)6-7-25-17/h4-5,8-10,20H,6-7H2,1-3H3
InChIKeyDUUUCBSYUDJYDP-UHFFFAOYSA-N
MW439.33 g/mol
LogP3.61
Rot. Bonds3

About 4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 22550733) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is 4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID22550733
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC Name4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)Nc3ccc(Br)c(C)c3)c(C)cc21
InChIInChI=1S/C18H19BrN2O4S/c1-11-8-14(4-5-15(11)19)20-26(23,24)18-10-17-16(9-12(18)2)21(13(3)22)6-7-25-17/h4-5,8-10,20H,6-7H2,1-3H3
InChIKeyDUUUCBSYUDJYDP-UHFFFAOYSA-N
XLogP3.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetyl-N-[3-(5-fluoro-1H-indol-2-yl)phenyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 46375056
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanesulfonamide
CID 110412787
4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550910
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-fluorobenzenesulfonamide
CID 110639956
4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549917
ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate
CID 22550884
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-ethylthiophene-2-sulfonamide
CID 110412812
1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 22550759
4-acetyl-N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519416
N-[3-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]acetamide
CID 110650548
4-acetyl-N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 110650367
1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 22550777

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 22550733) is 4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is CC(=O)N1CCOc2cc(S(=O)(=O)Nc3ccc(Br)c(C)c3)c(C)cc21.
What is the InChIKey of 4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is DUUUCBSYUDJYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c1-11-8-14(4-5-15(11)19)20-26(23,24)18-10-17-16(9-12(18)2)21(13(3)22)6-7-25-17/h4-5,8-10,20H,6-7H2,1-3H3.
What are the key properties of 4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 439.33 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 22550733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).