3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

C17H14F3N3O4S — CID 22516538

IUPAC3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCC1C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2NC1=O
InChIInChI=1S/C17H14F3N3O4S/c1-9-15(24)21-13-7-6-12(8-14(13)22-16(9)25)28(26,27)23-11-4-2-10(3-5-11)17(18,19)20/h2-9,23H,1H3,(H,21,24)(H,22,25)
InChIKeyHALPTTNFHLXIQS-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.03
Rot. Bonds3

About 3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 22516538) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is 3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound Name3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID22516538
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC Name3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCC1C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2NC1=O
InChIInChI=1S/C17H14F3N3O4S/c1-9-15(24)21-13-7-6-12(8-14(13)22-16(9)25)28(26,27)23-11-4-2-10(3-5-11)17(18,19)20/h2-9,23H,1H3,(H,21,24)(H,22,25)
InChIKeyHALPTTNFHLXIQS-UHFFFAOYSA-N
XLogP3.03
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of 3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 22516538) is 3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for 3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for 3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is CC1C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2NC1=O.
What is the InChIKey of 3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is HALPTTNFHLXIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4S/c1-9-15(24)21-13-7-6-12(8-14(13)22-16(9)25)28(26,27)23-11-4-2-10(3-5-11)17(18,19)20/h2-9,23H,1H3,(H,21,24)(H,22,25).
What are the key properties of 3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 413.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 22516538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).