6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine

C15H13ClFNO3S — CID 110639507

IUPAC6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C15H13ClFNO3S/c16-12-3-6-15-14(9-12)18(7-8-21-15)22(19,20)10-11-1-4-13(17)5-2-11/h1-6,9H,7-8,10H2
InChIKeySCRWPIOZESBPCT-UHFFFAOYSA-N
MW341.79 g/mol
LogP3.21
Rot. Bonds3

About 6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine

6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 110639507) has the molecular formula C15H13ClFNO3S and a molecular weight of 341.79 g/mol. Its IUPAC name is 6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID110639507
Molecular FormulaC15H13ClFNO3S
Molecular Weight341.79 g/mol
Exact Mass341.03
IUPAC Name6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C15H13ClFNO3S/c16-12-3-6-15-14(9-12)18(7-8-21-15)22(19,20)10-11-1-4-13(17)5-2-11/h1-6,9H,7-8,10H2
InChIKeySCRWPIOZESBPCT-UHFFFAOYSA-N
XLogP3.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)ethanone
CID 110639441
4-(3-chlorophenyl)sulfonyl-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639406
2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile
CID 166357431
4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine
CID 75396063
6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639369
6-chloro-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639498
1-[(4-fluorophenyl)methylsulfonyl]-4-methyl-2,3-dihydroquinoxaline
CID 110715152
1-[(4-fluorophenyl)methylsulfonyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119975214
N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine
CID 21108301
4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine
CID 71997382
4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639375
4-benzylsulfonyl-7-[(4-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837842

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine (CID 110639507) is 6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine is O=S(=O)(Cc1ccc(F)cc1)N1CCOc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is SCRWPIOZESBPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3S/c16-12-3-6-15-14(9-12)18(7-8-21-15)22(19,20)10-11-1-4-13(17)5-2-11/h1-6,9H,7-8,10H2.
What are the key properties of 6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine?
6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 341.79 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(4-fluorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 110639507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).