2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide

C17H20FN3O3S — CID 53182954

IUPAC2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
SMILESCCN1CCCn2cc(S(=O)(=O)Nc3ccc(C)cc3F)cc2C1=O
InChIInChI=1S/C17H20FN3O3S/c1-3-20-7-4-8-21-11-13(10-16(21)17(20)22)25(23,24)19-15-6-5-12(2)9-14(15)18/h5-6,9-11,19H,3-4,7-8H2,1-2H3
InChIKeyPZDKLSHFPBAODL-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.60
Rot. Bonds4

About 2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide

2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide (PubChem CID 53182954) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide.

Molecular Properties

Compound Name2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
PubChem CID53182954
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
SMILESCCN1CCCn2cc(S(=O)(=O)Nc3ccc(C)cc3F)cc2C1=O
InChIInChI=1S/C17H20FN3O3S/c1-3-20-7-4-8-21-11-13(10-16(21)17(20)22)25(23,24)19-15-6-5-12(2)9-14(15)18/h5-6,9-11,19H,3-4,7-8H2,1-2H3
InChIKeyPZDKLSHFPBAODL-UHFFFAOYSA-N
XLogP2.60
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-N-(4-fluorophenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182925
N-(3,5-difluorophenyl)-2-ethyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182944
2-ethyl-N-(4-methylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179650
N-(4-chloro-2-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179813
N-(3,4-dimethylphenyl)-2-ethyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179662
2-ethyl-N-(3-fluorophenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 83273515
4-ethoxy-N-(2-fluoro-4-methylphenyl)benzenesulfonamide
CID 8523206
N-(4-methoxy-2-methylphenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182833
N-(2-fluoro-4-methylphenyl)-3-hydroxybenzenesulfonamide
CID 81258256
4-(bromomethyl)-N-(2-fluoro-4-methylphenyl)benzenesulfonamide
CID 65480207
1-(3-aminopropyl)-N-(2-fluoro-4-methylphenyl)pyrazole-4-sulfonamide
CID 106031094
N-(2-chloro-4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182802

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The IUPAC name of 2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide (CID 53182954) is 2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide.
What is the SMILES notation for 2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The canonical SMILES for 2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide is CCN1CCCn2cc(S(=O)(=O)Nc3ccc(C)cc3F)cc2C1=O.
What is the InChIKey of 2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The InChIKey is PZDKLSHFPBAODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-3-20-7-4-8-21-11-13(10-16(21)17(20)22)25(23,24)19-15-6-5-12(2)9-14(15)18/h5-6,9-11,19H,3-4,7-8H2,1-2H3.
What are the key properties of 2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide has a molecular weight of 365.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide is sourced from PubChem (CID 53182954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).