2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

C19H17F3N2O4S — CID 162799359

IUPAC2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2cc(C(F)(F)F)ccc2OC2CN(S(=O)(=O)c3ccccc3)CC21
InChIInChI=1S/C19H17F3N2O4S/c1-23-15-10-24(29(26,27)13-5-3-2-4-6-13)11-17(15)28-16-8-7-12(19(20,21)22)9-14(16)18(23)25/h2-9,15,17H,10-11H2,1H3
InChIKeyXRMIZZRHKYXRCA-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.61
Rot. Bonds2

About 2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one

2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (PubChem CID 162799359) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
PubChem CID162799359
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
SMILESCN1C(=O)c2cc(C(F)(F)F)ccc2OC2CN(S(=O)(=O)c3ccccc3)CC21
InChIInChI=1S/C19H17F3N2O4S/c1-23-15-10-24(29(26,27)13-5-3-2-4-6-13)11-17(15)28-16-8-7-12(19(20,21)22)9-14(16)18(23)25/h2-9,15,17H,10-11H2,1H3
InChIKeyXRMIZZRHKYXRCA-UHFFFAOYSA-N
XLogP2.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,10aS)-2-(3-fluorophenyl)sulfonyl-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125417543
(3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418194
(3aR,10aS)-4-methyl-5-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417064
(4aS,7aR)-6-(benzenesulfonyl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
CID 124804000
(1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125422
8-(3-methoxyphenyl)-4-methyl-2-methylsulfonyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 163097766
1-(benzenesulfonyl)-3-fluoroazetidine
CID 141433694
3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 63872528
(3S)-1-(benzenesulfonyl)-N,N-dimethylpyrrolidin-3-amine
CID 141202657
6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one
CID 121155728
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The IUPAC name of 2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one (CID 162799359) is 2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one.
What is the SMILES notation for 2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The canonical SMILES for 2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is CN1C(=O)c2cc(C(F)(F)F)ccc2OC2CN(S(=O)(=O)c3ccccc3)CC21.
What is the InChIKey of 2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
The InChIKey is XRMIZZRHKYXRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c1-23-15-10-24(29(26,27)13-5-3-2-4-6-13)11-17(15)28-16-8-7-12(19(20,21)22)9-14(16)18(23)25/h2-9,15,17H,10-11H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one?
2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one has a molecular weight of 426.42 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-methyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one is sourced from PubChem (CID 162799359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).