[8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate

C20H16ClF3N2O5S — CID 67241998

IUPAC[8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate
SMILESCC1(OC(=O)C(F)(F)F)NCCOc2ccc3c(c(Cl)cn3S(=O)(=O)c3ccccc3)c21
InChIInChI=1S/C20H16ClF3N2O5S/c1-19(31-18(27)20(22,23)24)17-15(30-10-9-25-19)8-7-14-16(17)13(21)11-26(14)32(28,29)12-5-3-2-4-6-12/h2-8,11,25H,9-10H2,1H3
InChIKeyWZQHUUMWCOHYNA-UHFFFAOYSA-N
MW488.87 g/mol
LogP3.79
Rot. Bonds3

About [8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate

[8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67241998) has the molecular formula C20H16ClF3N2O5S and a molecular weight of 488.87 g/mol. Its IUPAC name is [8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67241998
Molecular FormulaC20H16ClF3N2O5S
Molecular Weight488.87 g/mol
Exact Mass488.04
IUPAC Name[8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate
SMILESCC1(OC(=O)C(F)(F)F)NCCOc2ccc3c(c(Cl)cn3S(=O)(=O)c3ccccc3)c21
InChIInChI=1S/C20H16ClF3N2O5S/c1-19(31-18(27)20(22,23)24)17-15(30-10-9-25-19)8-7-14-16(17)13(21)11-26(14)32(28,29)12-5-3-2-4-6-12/h2-8,11,25H,9-10H2,1H3
InChIKeyWZQHUUMWCOHYNA-UHFFFAOYSA-N
XLogP3.79
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.87
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[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-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 87150629
10-chloro-8-(2-methoxy-5-methylphenyl)sulfonyl-1-methyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
CID 59763186
10-chloro-8-(2-fluorophenyl)sulfonyl-1,2-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 59763190
2-(benzenesulfonyl)-6-(pyrrolidin-3-ylmethyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;2,2,2-trifluoroacetic acid
CID 66786673
methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate
CID 24948104
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene
CID 22567442
[8-(benzenesulfonyl)-2,7-dimethyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate
CID 67241200
3-(benzenesulfonyl)-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-7-ol
CID 25073118
[2-methyl-1-(4-methylphenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydroquinolin-2-yl] 2,2,2-trifluoroacetate
CID 91609536
4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid
CID 69188275

Frequently Asked Questions

What is the IUPAC name of [8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [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) is [8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate is CC1(OC(=O)C(F)(F)F)NCCOc2ccc3c(c(Cl)cn3S(=O)(=O)c3ccccc3)c21.
What is the InChIKey of [8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is WZQHUUMWCOHYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O5S/c1-19(31-18(27)20(22,23)24)17-15(30-10-9-25-19)8-7-14-16(17)13(21)11-26(14)32(28,29)12-5-3-2-4-6-12/h2-8,11,25H,9-10H2,1H3.
What are the key properties of [8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate?
[8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 488.87 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(benzenesulfonyl)-10-chloro-1-methyl-3,4-dihydro-2H-pyrrolo[3,2-g][1,4]benzoxazepin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67241998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).