N-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide

C18H17F2N3O4S — CID 71603149

IUPACN-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide
SMILESCCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
InChIInChI=1S/C18H17F2N3O4S/c1-3-18(2)17(25)21-14-7-5-11(9-12(14)16(24)22-18)28(26,27)23-15-6-4-10(19)8-13(15)20/h4-9,23H,3H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyAPXWBCMMYGRMJI-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.62
Rot. Bonds4

About N-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide

N-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide (PubChem CID 71603149) has the molecular formula C18H17F2N3O4S and a molecular weight of 409.41 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide
PubChem CID71603149
Molecular FormulaC18H17F2N3O4S
Molecular Weight409.41 g/mol
Exact Mass409.09
IUPAC NameN-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide
SMILESCCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
InChIInChI=1S/C18H17F2N3O4S/c1-3-18(2)17(25)21-14-7-5-11(9-12(14)16(24)22-18)28(26,27)23-15-6-4-10(19)8-13(15)20/h4-9,23H,3H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyAPXWBCMMYGRMJI-UHFFFAOYSA-N
XLogP2.62
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-3-methyl-2,5-dioxo-N-[4-(trifluoromethyl)phenyl]-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide
CID 71603096
N-(3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepin-7-yl)benzenesulfonamide
CID 71602375
N-(4-fluoro-2-methylphenyl)-2-oxo-3-propan-2-ylidene-1H-indole-5-sulfonamide
CID 46281916
N-(2,4-difluorophenyl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3314659
4-(bromomethyl)-N-(2,4-difluorophenyl)benzenesulfonamide
CID 65481199
N-(2,4-difluorophenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 900628
4-[(2,4-difluorophenyl)sulfamoyl]-N-propylbenzamide
CID 109057942
N-(2,4-difluorophenyl)-1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 3328350
N-(4-fluoro-2-methylphenyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 7667496
N-(2,4-difluorophenyl)-1,3-benzoxazole-6-sulfonamide
CID 110759753
N-(2,4-difluorophenyl)-2,4-difluorobenzenesulfonamide
CID 3312178
3-cyclopentylidene-N-[(4-fluorophenyl)methyl]-2-oxo-1H-indole-5-sulfonamide
CID 50759890

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide?
The IUPAC name of N-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide (CID 71603149) is N-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide is CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O.
What is the InChIKey of N-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide?
The InChIKey is APXWBCMMYGRMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O4S/c1-3-18(2)17(25)21-14-7-5-11(9-12(14)16(24)22-18)28(26,27)23-15-6-4-10(19)8-13(15)20/h4-9,23H,3H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of N-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide?
N-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide has a molecular weight of 409.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 71603149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).