4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine

C15H13BrClNO3S — CID 75396063

IUPAC4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(Cc1ccc(Cl)cc1Br)N1CCOc2ccccc21
InChIInChI=1S/C15H13BrClNO3S/c16-13-9-12(17)6-5-11(13)10-22(19,20)18-7-8-21-15-4-2-1-3-14(15)18/h1-6,9H,7-8,10H2
InChIKeyBEXUIXLDQIUVCE-UHFFFAOYSA-N
MW402.70 g/mol
LogP3.83
Rot. Bonds3

About 4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine

4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 75396063) has the molecular formula C15H13BrClNO3S and a molecular weight of 402.70 g/mol. Its IUPAC name is 4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID75396063
Molecular FormulaC15H13BrClNO3S
Molecular Weight402.70 g/mol
Exact Mass400.95
IUPAC Name4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(Cc1ccc(Cl)cc1Br)N1CCOc2ccccc21
InChIInChI=1S/C15H13BrClNO3S/c16-13-9-12(17)6-5-11(13)10-22(19,20)18-7-8-21-15-4-2-1-3-14(15)18/h1-6,9H,7-8,10H2
InChIKeyBEXUIXLDQIUVCE-UHFFFAOYSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.70
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-sulfonamide
CID 110865813
6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine
CID 110639507
N-(4-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-sulfonamide
CID 110865826
2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 115328875
4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 61063626
(2-bromo-4-chlorophenyl)methanesulfonamide
CID 71683198
4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)butanoic acid
CID 43378631
8-bromo-6-chloro-4-(2-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 22557278
4-(4-fluoronaphthalen-1-yl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 5301709
4-(3-chlorophenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007469
6-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1,6-benzoxazocine
CID 141181124
(2-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 103827370

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine (CID 75396063) is 4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine is O=S(=O)(Cc1ccc(Cl)cc1Br)N1CCOc2ccccc21.
What is the InChIKey of 4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is BEXUIXLDQIUVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO3S/c16-13-9-12(17)6-5-11(13)10-22(19,20)18-7-8-21-15-4-2-1-3-14(15)18/h1-6,9H,7-8,10H2.
What are the key properties of 4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine?
4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 402.70 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 75396063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).