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

C16H17F2N3O3S — CID 53182944

IUPACN-(3,5-difluorophenyl)-2-ethyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
SMILESCCN1CCCn2cc(S(=O)(=O)Nc3cc(F)cc(F)c3)cc2C1=O
InChIInChI=1S/C16H17F2N3O3S/c1-2-20-4-3-5-21-10-14(9-15(21)16(20)22)25(23,24)19-13-7-11(17)6-12(18)8-13/h6-10,19H,2-5H2,1H3
InChIKeyUAWSEDQPFSYIJB-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.43
Rot. Bonds4

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

N-(3,5-difluorophenyl)-2-ethyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide (PubChem CID 53182944) has the molecular formula C16H17F2N3O3S and a molecular weight of 369.39 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-2-ethyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-2-ethyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
PubChem CID53182944
Molecular FormulaC16H17F2N3O3S
Molecular Weight369.39 g/mol
Exact Mass369.10
IUPAC NameN-(3,5-difluorophenyl)-2-ethyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
SMILESCCN1CCCn2cc(S(=O)(=O)Nc3cc(F)cc(F)c3)cc2C1=O
InChIInChI=1S/C16H17F2N3O3S/c1-2-20-4-3-5-21-10-14(9-15(21)16(20)22)25(23,24)19-13-7-11(17)6-12(18)8-13/h6-10,19H,2-5H2,1H3
InChIKeyUAWSEDQPFSYIJB-UHFFFAOYSA-N
XLogP2.43
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.43
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
2-ethyl-N-(3-fluorophenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 83273515
2-ethyl-N-(2-fluoro-4-methylphenyl)-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182954
N-(3,4-dimethylphenyl)-2-ethyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179662
2-ethyl-N-(4-methylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179650
N-(3,5-dimethylphenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179757
N-(4-fluorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179720
N-(3-ethylphenyl)-1-oxo-2-propyl-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 83273824
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide
CID 53182857
ethyl 4-[(2-methyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl)sulfonylamino]benzoate
CID 53182855
N-(3,5-dimethoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179717
N-(3,4-difluorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-7-sulfonamide
CID 53179727

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-2-ethyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The IUPAC name of N-(3,5-difluorophenyl)-2-ethyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide (CID 53182944) is N-(3,5-difluorophenyl)-2-ethyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-2-ethyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The canonical SMILES for N-(3,5-difluorophenyl)-2-ethyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide is CCN1CCCn2cc(S(=O)(=O)Nc3cc(F)cc(F)c3)cc2C1=O.
What is the InChIKey of N-(3,5-difluorophenyl)-2-ethyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
The InChIKey is UAWSEDQPFSYIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3S/c1-2-20-4-3-5-21-10-14(9-15(21)16(20)22)25(23,24)19-13-7-11(17)6-12(18)8-13/h6-10,19H,2-5H2,1H3.
What are the key properties of N-(3,5-difluorophenyl)-2-ethyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide?
N-(3,5-difluorophenyl)-2-ethyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide has a molecular weight of 369.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-2-ethyl-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-8-sulfonamide is sourced from PubChem (CID 53182944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).