2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one

C22H17F3N2O5S — CID 170554681

IUPAC2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1ccc2c(c1)Nc1ccc(OC)cc1C(=O)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H17F3N2O5S/c1-31-14-5-9-18-17(11-14)21(28)27(20-10-6-15(32-2)12-19(20)26-18)33(29,30)16-7-3-13(4-8-16)22(23,24)25/h3-12,26H,1-2H3
InChIKeyMVPCPSQVWSKJMM-UHFFFAOYSA-N
MW478.45 g/mol
LogP4.82
Rot. Bonds4

About 2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one

2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 170554681) has the molecular formula C22H17F3N2O5S and a molecular weight of 478.45 g/mol. Its IUPAC name is 2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID170554681
Molecular FormulaC22H17F3N2O5S
Molecular Weight478.45 g/mol
Exact Mass478.08
IUPAC Name2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1ccc2c(c1)Nc1ccc(OC)cc1C(=O)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H17F3N2O5S/c1-31-14-5-9-18-17(11-14)21(28)27(20-10-6-15(32-2)12-19(20)26-18)33(29,30)16-7-3-13(4-8-16)22(23,24)25/h3-12,26H,1-2H3
InChIKeyMVPCPSQVWSKJMM-UHFFFAOYSA-N
XLogP4.82
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-bromophenyl)sulfonyl-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one
CID 170554684
1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-2,3-dione
CID 141372246
5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one
CID 174190038
1-(4-fluorophenyl)sulfonyl-6-methoxy-2,2,4-trimethylquinoline
CID 1118706
2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide
CID 57127499
2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide
CID 57294666
1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 24556314
5-methoxy-2-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 103694158
(3-methoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778551
4-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3859030
7-methoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-quinoxaline
CID 175202252
(3S)-3-ethyl-7-methoxy-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 125441566

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one (CID 170554681) is 2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one is COc1ccc2c(c1)Nc1ccc(OC)cc1C(=O)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is MVPCPSQVWSKJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O5S/c1-31-14-5-9-18-17(11-14)21(28)27(20-10-6-15(32-2)12-19(20)26-18)33(29,30)16-7-3-13(4-8-16)22(23,24)25/h3-12,26H,1-2H3.
What are the key properties of 2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one?
2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 478.45 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethoxy-5-[4-(trifluoromethyl)phenyl]sulfonyl-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 170554681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).