3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide

C12H16FN3O3S — CID 106250336

IUPAC3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NC2CCN(C)C2=O)cc1F
InChIInChI=1S/C12H16FN3O3S/c1-7-9(13)5-8(6-10(7)14)20(18,19)15-11-3-4-16(2)12(11)17/h5-6,11,15H,3-4,14H2,1-2H3
InChIKeyQCXITUJKGVQTKW-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.23
Rot. Bonds3

About 3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide

3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide (PubChem CID 106250336) has the molecular formula C12H16FN3O3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
PubChem CID106250336
Molecular FormulaC12H16FN3O3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NC2CCN(C)C2=O)cc1F
InChIInChI=1S/C12H16FN3O3S/c1-7-9(13)5-8(6-10(7)14)20(18,19)15-11-3-4-16(2)12(11)17/h5-6,11,15H,3-4,14H2,1-2H3
InChIKeyQCXITUJKGVQTKW-UHFFFAOYSA-N
XLogP0.23
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-fluoro-5-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106250389
3-amino-5-fluoro-4-methyl-N-(2-oxopiperidin-3-yl)benzenesulfonamide
CID 116791797
3-amino-5-fluoro-4-methyl-N-(2-methylcyclopropyl)benzenesulfonamide
CID 116791808
2-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzoic acid
CID 104654715
3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791780
5-amino-4-chloro-2-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106250330
3-amino-5-fluoro-4-methyl-N-(2-methylcycloheptyl)benzenesulfonamide
CID 116791968
1-methyl-2-oxo-3-(sulfamoylamino)pyrrolidine
CID 103682335
4-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide
CID 106256335
3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 116792031
N-[1-(3,5-dimethylphenyl)-2-oxopyrrolidin-3-yl]-3,5-difluorobenzenesulfonamide
CID 71838507
5-amino-2-chloro-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106250243

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide (CID 106250336) is 3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NC2CCN(C)C2=O)cc1F.
What is the InChIKey of 3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is QCXITUJKGVQTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3S/c1-7-9(13)5-8(6-10(7)14)20(18,19)15-11-3-4-16(2)12(11)17/h5-6,11,15H,3-4,14H2,1-2H3.
What are the key properties of 3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide?
3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 301.34 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106250336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).