7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C21H23F3N4O5S — CID 86582238

IUPAC7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(NS(=O)(=O)C(F)(F)F)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C21H23F3N4O5S/c1-12-9-14-10-17(32-3)18(33-4)11-16(14)19(26-28(12)20(29)25-2)13-5-7-15(8-6-13)27-34(30,31)21(22,23)24/h5-8,10-12,27H,9H2,1-4H3,(H,25,29)
InChIKeyJNWTVHVBGCZXLO-UHFFFAOYSA-N
MW500.50 g/mol
LogP3.30
Rot. Bonds5

About 7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 86582238) has the molecular formula C21H23F3N4O5S and a molecular weight of 500.50 g/mol. Its IUPAC name is 7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID86582238
Molecular FormulaC21H23F3N4O5S
Molecular Weight500.50 g/mol
Exact Mass500.13
IUPAC Name7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(NS(=O)(=O)C(F)(F)F)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C21H23F3N4O5S/c1-12-9-14-10-17(32-3)18(33-4)11-16(14)19(26-28(12)20(29)25-2)13-5-7-15(8-6-13)27-34(30,31)21(22,23)24/h5-8,10-12,27H,9H2,1-4H3,(H,25,29)
InChIKeyJNWTVHVBGCZXLO-UHFFFAOYSA-N
XLogP3.30
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 86582238) is 7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(NS(=O)(=O)C(F)(F)F)cc2)c2cc(OC)c(OC)cc2CC1C.
What is the InChIKey of 7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is JNWTVHVBGCZXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O5S/c1-12-9-14-10-17(32-3)18(33-4)11-16(14)19(26-28(12)20(29)25-2)13-5-7-15(8-6-13)27-34(30,31)21(22,23)24/h5-8,10-12,27H,9H2,1-4H3,(H,25,29).
What are the key properties of 7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 500.50 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 86582238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).