8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid

C21H20ClF3N2O6S — CID 67241417

IUPAC8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(ccn2S(=O)(=O)c2ccccc2Cl)c2c1OCCNC2C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19ClN2O4S.C2HF3O2/c1-12-18-13-7-9-22(27(23,24)17-6-4-3-5-14(17)20)15(13)11-16(25-2)19(18)26-10-8-21-12;3-2(4,5)1(6)7/h3-7,9,11-12,21H,8,10H2,1-2H3;(H,6,7)
InChIKeyXGFHRIBXVXAIOF-UHFFFAOYSA-N
MW520.91 g/mol
LogP4.22
Rot. Bonds3

About 8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid

8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid (PubChem CID 67241417) has the molecular formula C21H20ClF3N2O6S and a molecular weight of 520.91 g/mol. Its IUPAC name is 8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid
PubChem CID67241417
Molecular FormulaC21H20ClF3N2O6S
Molecular Weight520.91 g/mol
Exact Mass520.07
IUPAC Name8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(ccn2S(=O)(=O)c2ccccc2Cl)c2c1OCCNC2C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19ClN2O4S.C2HF3O2/c1-12-18-13-7-9-22(27(23,24)17-6-4-3-5-14(17)20)15(13)11-16(25-2)19(18)26-10-8-21-12;3-2(4,5)1(6)7/h3-7,9,11-12,21H,8,10H2,1-2H3;(H,6,7)
InChIKeyXGFHRIBXVXAIOF-UHFFFAOYSA-N
XLogP4.22
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.91
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-(2,6-difluorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 25054505
10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 59763186
8-(benzenesulfonyl)-6-methoxy-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25057340
1-methyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 59763188
8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid
CID 69094714
1-[5-methoxy-1-(2-methoxy-5-methylphenyl)sulfonylindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 68715104
tert-butyl 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylate
CID 67241328
(5-chloro-2-methoxyphenyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26757252
1,4-diazepan-1-yl-[5-methoxy-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 68773210
1,4-diazepan-1-yl-[5-fluoro-1-(4-methoxynaphthalen-1-yl)sulfonylindol-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 68774127
4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid
CID 68712147
6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid
CID 67242605

Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid (CID 67241417) is 8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid is COc1cc2c(ccn2S(=O)(=O)c2ccccc2Cl)c2c1OCCNC2C.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid?
The InChIKey is XGFHRIBXVXAIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S.C2HF3O2/c1-12-18-13-7-9-22(27(23,24)17-6-4-3-5-14(17)20)15(13)11-16(25-2)19(18)26-10-8-21-12;3-2(4,5)1(6)7/h3-7,9,11-12,21H,8,10H2,1-2H3;(H,6,7).
What are the key properties of 8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid?
8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid has a molecular weight of 520.91 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)sulfonyl-6-methoxy-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67241417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).