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

C12H18FN3O2S — CID 115421440

IUPAC3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCN(C)C2)cc(N)c1F
InChIInChI=1S/C12H18FN3O2S/c1-8-5-10(6-11(14)12(8)13)19(17,18)15-9-3-4-16(2)7-9/h5-6,9,15H,3-4,7,14H2,1-2H3
InChIKeyDWVHMTIGWXIYSZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.70
Rot. Bonds3

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

3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (PubChem CID 115421440) has the molecular formula C12H18FN3O2S and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
PubChem CID115421440
Molecular FormulaC12H18FN3O2S
Molecular Weight287.36 g/mol
Exact Mass287.11
IUPAC Name3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCN(C)C2)cc(N)c1F
InChIInChI=1S/C12H18FN3O2S/c1-8-5-10(6-11(14)12(8)13)19(17,18)15-9-3-4-16(2)7-9/h5-6,9,15H,3-4,7,14H2,1-2H3
InChIKeyDWVHMTIGWXIYSZ-UHFFFAOYSA-N
XLogP0.70
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.70
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-(oxan-4-yl)benzenesulfonamide
CID 115421285
3-amino-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949964
3-amino-4-fluoro-5-methyl-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114542872
3-amino-4-fluoro-5-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106250389
3-amino-4-fluoro-5-methyl-N-(oxan-3-yl)benzenesulfonamide
CID 115421592
3-amino-4-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 43373442
3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide
CID 82845629
3-amino-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949568
N-(4-aminocyclohexyl)-4-fluoro-3,5-dimethylbenzenesulfonamide;hydrochloride
CID 119970652
3-amino-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 55204348
3-amino-4-fluoro-5-methyl-N-(2-methylcycloheptyl)benzenesulfonamide
CID 115421698
3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421211

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (CID 115421440) is 3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)NC2CCN(C)C2)cc(N)c1F.
What is the InChIKey of 3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is DWVHMTIGWXIYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2S/c1-8-5-10(6-11(14)12(8)13)19(17,18)15-9-3-4-16(2)7-9/h5-6,9,15H,3-4,7,14H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 287.36 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 115421440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).