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

C19H18F3N3O4S — CID 71603096

IUPAC3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide
SMILESCCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2NC1=O
InChIInChI=1S/C19H18F3N3O4S/c1-3-18(2)17(27)23-15-9-8-13(10-14(15)16(26)24-18)30(28,29)25-12-6-4-11(5-7-12)19(20,21)22/h4-10,25H,3H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyJNGAEUOTFLFHHQ-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.36
Rot. Bonds4

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

3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide (PubChem CID 71603096) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is 3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound Name3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide
PubChem CID71603096
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC Name3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide
SMILESCCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2NC1=O
InChIInChI=1S/C19H18F3N3O4S/c1-3-18(2)17(27)23-15-9-8-13(10-14(15)16(26)24-18)30(28,29)25-12-6-4-11(5-7-12)19(20,21)22/h4-10,25H,3H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyJNGAEUOTFLFHHQ-UHFFFAOYSA-N
XLogP3.36
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide?
The IUPAC name of 3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide (CID 71603096) is 3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide.
What is the SMILES notation for 3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide?
The canonical SMILES for 3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide is CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2NC1=O.
What is the InChIKey of 3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide?
The InChIKey is JNGAEUOTFLFHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c1-3-18(2)17(27)23-15-9-8-13(10-14(15)16(26)24-18)30(28,29)25-12-6-4-11(5-7-12)19(20,21)22/h4-10,25H,3H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide?
3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide has a molecular weight of 441.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 71603096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).