8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine

C18H17FN2O3S — CID 25053961

IUPAC8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
SMILESCc1ccc(F)cc1S(=O)(=O)n1ccc2c3c(ccc21)OCCNC3
InChIInChI=1S/C18H17FN2O3S/c1-12-2-3-13(19)10-18(12)25(22,23)21-8-6-14-15-11-20-7-9-24-17(15)5-4-16(14)21/h2-6,8,10,20H,7,9,11H2,1H3
InChIKeyWKESIELGPJJILX-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.81
Rot. Bonds2

About 8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine

8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine (PubChem CID 25053961) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is 8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine.

Molecular Properties

Compound Name8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
PubChem CID25053961
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
SMILESCc1ccc(F)cc1S(=O)(=O)n1ccc2c3c(ccc21)OCCNC3
InChIInChI=1S/C18H17FN2O3S/c1-12-2-3-13(19)10-18(12)25(22,23)21-8-6-14-15-11-20-7-9-24-17(15)5-4-16(14)21/h2-6,8,10,20H,7,9,11H2,1H3
InChIKeyWKESIELGPJJILX-UHFFFAOYSA-N
XLogP2.81
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 25057591
8-naphthalen-1-ylsulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 25053960
1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 59763188
2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25056562
8-(3,4-dichlorophenyl)sulfonyl-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25056039
7-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 146270808
4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843294
8-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25056300
5-fluoro-2-methylbenzenesulfonyl bromide
CID 130493596
(3S,4R)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410588
6-chloro-4-(5-fluoro-2-methylphenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 20765668
4-(5-fluoro-2-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 46452449

Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The IUPAC name of 8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine (CID 25053961) is 8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine.
What is the SMILES notation for 8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The canonical SMILES for 8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine is Cc1ccc(F)cc1S(=O)(=O)n1ccc2c3c(ccc21)OCCNC3.
What is the InChIKey of 8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The InChIKey is WKESIELGPJJILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-12-2-3-13(19)10-18(12)25(22,23)21-8-6-14-15-11-20-7-9-24-17(15)5-4-16(14)21/h2-6,8,10,20H,7,9,11H2,1H3.
What are the key properties of 8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine has a molecular weight of 360.41 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoro-2-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine is sourced from PubChem (CID 25053961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).