[8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate

C21H19F3N2O5S — CID 67241200

IUPAC[8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cc2c(c3ccn(S(=O)(=O)c4ccccc4)c13)C(OC(=O)C(F)(F)F)N(C)CCO2
InChIInChI=1S/C21H19F3N2O5S/c1-13-12-16-17(19(25(2)10-11-30-16)31-20(27)21(22,23)24)15-8-9-26(18(13)15)32(28,29)14-6-4-3-5-7-14/h3-9,12,19H,10-11H2,1-2H3
InChIKeyILTQDPSHEIUVOE-UHFFFAOYSA-N
MW468.45 g/mol
LogP3.62
Rot. Bonds3

About [8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate

[8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67241200) has the molecular formula C21H19F3N2O5S and a molecular weight of 468.45 g/mol. Its IUPAC name is [8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67241200
Molecular FormulaC21H19F3N2O5S
Molecular Weight468.45 g/mol
Exact Mass468.10
IUPAC Name[8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cc2c(c3ccn(S(=O)(=O)c4ccccc4)c13)C(OC(=O)C(F)(F)F)N(C)CCO2
InChIInChI=1S/C21H19F3N2O5S/c1-13-12-16-17(19(25(2)10-11-30-16)31-20(27)21(22,23)24)15-8-9-26(18(13)15)32(28,29)14-6-4-3-5-7-14/h3-9,12,19H,10-11H2,1-2H3
InChIKeyILTQDPSHEIUVOE-UHFFFAOYSA-N
XLogP3.62
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid
CID 68712147
1-(benzenesulfonyl)-4-(1,4-dimethylpiperazin-2-yl)indole;bis(2,2,2-trifluoroacetic acid)
CID 87546628
8-(benzenesulfonyl)-6-methoxy-2-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25057340
[10-chloro-8-(3-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydropyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate
CID 67241772
2,7-dimethyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine;2,2,2-trifluoroacetic acid
CID 67241493
1-[[1-(benzenesulfonyl)-6-fluoro-5-methoxyindol-4-yl]methyl-methylamino]ethyl 2,2,2-trifluoroacetate
CID 68716764
8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid
CID 69094714
[8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate
CID 67241998
2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 142563212
[1-(benzenesulfonyl)-4-methylsulfonylindol-7-yl] carbamate
CID 175558135
4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843297
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

Frequently Asked Questions

What is the IUPAC name of [8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate (CID 67241200) is [8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate is Cc1cc2c(c3ccn(S(=O)(=O)c4ccccc4)c13)C(OC(=O)C(F)(F)F)N(C)CCO2.
What is the InChIKey of [8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is ILTQDPSHEIUVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O5S/c1-13-12-16-17(19(25(2)10-11-30-16)31-20(27)21(22,23)24)15-8-9-26(18(13)15)32(28,29)14-6-4-3-5-7-14/h3-9,12,19H,10-11H2,1-2H3.
What are the key properties of [8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate?
[8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 468.45 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67241200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).