N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C16H14BrFN2O4S — CID 43876012

IUPACN-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)Nc2ccc(Br)cc2F)Oc2ccccc21
InChIInChI=1S/C16H14BrFN2O4S/c1-25(22,23)20-9-15(24-14-5-3-2-4-13(14)20)16(21)19-12-7-6-10(17)8-11(12)18/h2-8,15H,9H2,1H3,(H,19,21)
InChIKeyZDCJQPKJOUZYBI-UHFFFAOYSA-N
MW429.27 g/mol
LogP2.75
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43876012) has the molecular formula C16H14BrFN2O4S and a molecular weight of 429.27 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43876012
Molecular FormulaC16H14BrFN2O4S
Molecular Weight429.27 g/mol
Exact Mass427.98
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)Nc2ccc(Br)cc2F)Oc2ccccc21
InChIInChI=1S/C16H14BrFN2O4S/c1-25(22,23)20-9-15(24-14-5-3-2-4-13(14)20)16(21)19-12-7-6-10(17)8-11(12)18/h2-8,15H,9H2,1H3,(H,19,21)
InChIKeyZDCJQPKJOUZYBI-UHFFFAOYSA-N
XLogP2.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92683675
(2R)-N-(2,6-difluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94011881
(2S)-N-(2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490307
(2S)-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38104767
(2R)-N-(3,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490432
(2S)-6-chloro-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491385
(2R)-4-methylsulfonyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491544
(2S)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672530
4-(benzenesulfonyl)-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096501
4-methylsulfonyl-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43886433
(2S)-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92673567
(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43876012) is N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1CC(C(=O)Nc2ccc(Br)cc2F)Oc2ccccc21.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZDCJQPKJOUZYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O4S/c1-25(22,23)20-9-15(24-14-5-3-2-4-13(14)20)16(21)19-12-7-6-10(17)8-11(12)18/h2-8,15H,9H2,1H3,(H,19,21).
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 429.27 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43876012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).