2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide

C17H15BrN2O3S — CID 32969780

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
SMILESCc1cc(Br)ccc1SCC(=O)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H15BrN2O3S/c1-10-6-11(18)2-5-15(10)24-9-17(22)19-12-3-4-14-13(7-12)20-16(21)8-23-14/h2-7H,8-9H2,1H3,(H,19,22)(H,20,21)
InChIKeyZSJKXXZPEYDYTR-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.82
Rot. Bonds4

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide (PubChem CID 32969780) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
PubChem CID32969780
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
SMILESCc1cc(Br)ccc1SCC(=O)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H15BrN2O3S/c1-10-6-11(18)2-5-15(10)24-9-17(22)19-12-3-4-14-13(7-12)20-16(21)8-23-14/h2-7H,8-9H2,1H3,(H,19,22)(H,20,21)
InChIKeyZSJKXXZPEYDYTR-UHFFFAOYSA-N
XLogP3.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110205820
4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 60637259
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 24654705
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(hydroxymethyl)phenyl]acetamide
CID 64793360
4-amino-3-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 81087224
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957972
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 51175989
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 34206787
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 55670018
4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide
CID 60698465
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-N-methylbenzamide
CID 27872538
2-(4-hydroxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 78838052

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide (CID 32969780) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide is Cc1cc(Br)ccc1SCC(=O)Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
The InChIKey is ZSJKXXZPEYDYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c1-10-6-11(18)2-5-15(10)24-9-17(22)19-12-3-4-14-13(7-12)20-16(21)8-23-14/h2-7H,8-9H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide has a molecular weight of 407.29 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide is sourced from PubChem (CID 32969780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).