4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine

C16H16FNO3S — CID 110870709

IUPAC4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1CN(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc2O1
InChIInChI=1S/C16H16FNO3S/c1-12-10-18(11-13-4-2-3-5-16(13)21-12)22(19,20)15-8-6-14(17)7-9-15/h2-9,12H,10-11H2,1H3
InChIKeyBRKPQSFTYSNILV-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.80
Rot. Bonds2

About 4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine

4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 110870709) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID110870709
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Name4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1CN(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc2O1
InChIInChI=1S/C16H16FNO3S/c1-12-10-18(11-13-4-2-3-5-16(13)21-12)22(19,20)15-8-6-14(17)7-9-15/h2-9,12H,10-11H2,1H3
InChIKeyBRKPQSFTYSNILV-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine
CID 110224011
4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870723
4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870716
4-(4-fluorophenyl)sulfonyl-2-methylmorpholine
CID 43388105
4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 167855925
4-(4-methoxyphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437797
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid
CID 167771347
(2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42438630
2,6-dimethyl-4-(4-phenylphenyl)sulfonylmorpholine
CID 3274124
1-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine
CID 71844771

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 110870709) is 4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is CC1CN(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc2O1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is BRKPQSFTYSNILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3S/c1-12-10-18(11-13-4-2-3-5-16(13)21-12)22(19,20)15-8-6-14(17)7-9-15/h2-9,12H,10-11H2,1H3.
What are the key properties of 4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 321.37 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 110870709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).