4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine

C16H15ClFNO3S — CID 122162085

IUPAC4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCOc2ccc(F)cc2C1
InChIInChI=1S/C16H15ClFNO3S/c1-11-14(17)3-2-4-16(11)23(20,21)19-7-8-22-15-6-5-13(18)9-12(15)10-19/h2-6,9H,7-8,10H2,1H3
InChIKeyBCBZFOLEDIWXHW-UHFFFAOYSA-N
MW355.82 g/mol
LogP3.37
Rot. Bonds2

About 4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine

4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 122162085) has the molecular formula C16H15ClFNO3S and a molecular weight of 355.82 g/mol. Its IUPAC name is 4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID122162085
Molecular FormulaC16H15ClFNO3S
Molecular Weight355.82 g/mol
Exact Mass355.04
IUPAC Name4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCOc2ccc(F)cc2C1
InChIInChI=1S/C16H15ClFNO3S/c1-11-14(17)3-2-4-16(11)23(20,21)19-7-8-22-15-6-5-13(18)9-12(15)10-19/h2-6,9H,7-8,10H2,1H3
InChIKeyBCBZFOLEDIWXHW-UHFFFAOYSA-N
XLogP3.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50842437
7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837654
7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837816
4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837633
4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843294
8-(3-chloro-2-methylphenyl)sulfonyl-1-oxa-4-thia-8-azaspiro[4.5]decane
CID 56764694
1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47203381
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline
CID 61218757
4-(3-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843221
4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870627
7-[(2-chlorophenyl)methoxymethyl]-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837893
1-(3-chloro-2-methylphenyl)sulfonyl-4-phenylpiperazine
CID 11951648

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine (CID 122162085) is 4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine is Cc1c(Cl)cccc1S(=O)(=O)N1CCOc2ccc(F)cc2C1.
What is the InChIKey of 4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is BCBZFOLEDIWXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO3S/c1-11-14(17)3-2-4-16(11)23(20,21)19-7-8-22-15-6-5-13(18)9-12(15)10-19/h2-6,9H,7-8,10H2,1H3.
What are the key properties of 4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine?
4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 355.82 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 122162085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).