3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C13H20FN3O2S — CID 63207084

IUPAC3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCN(CCN1CCCC1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H20FN3O2S/c1-16(8-9-17-6-2-3-7-17)20(18,19)11-4-5-12(14)13(15)10-11/h4-5,10H,2-3,6-9,15H2,1H3
InChIKeyYVGSRQHEADARQZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.12
Rot. Bonds5

About 3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 63207084) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID63207084
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCN(CCN1CCCC1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H20FN3O2S/c1-16(8-9-17-6-2-3-7-17)20(18,19)11-4-5-12(14)13(15)10-11/h4-5,10H,2-3,6-9,15H2,1H3
InChIKeyYVGSRQHEADARQZ-UHFFFAOYSA-N
XLogP1.12
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63288906
5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63206562
2-amino-6-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63206519
4-(2-aminoethyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63208977
4-(aminomethyl)-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 106919384
6-amino-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyridine-3-sulfonamide
CID 63209121
3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 103051417
2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63207567
4-(aminomethyl)-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 79179859
4-cyano-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63211293
3-amino-4-fluoro-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 55061064
4-ethoxy-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110753644

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 63207084) is 3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is CN(CCN1CCCC1)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is YVGSRQHEADARQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-16(8-9-17-6-2-3-7-17)20(18,19)11-4-5-12(14)13(15)10-11/h4-5,10H,2-3,6-9,15H2,1H3.
What are the key properties of 3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 301.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 63207084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).