3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C13H19ClFN3O2S — CID 103051417

IUPAC3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCN(CCN1CCCC1)S(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C13H19ClFN3O2S/c1-17(6-7-18-4-2-3-5-18)21(19,20)12-9-10(14)8-11(16)13(12)15/h8-9H,2-7,16H2,1H3
InChIKeyDFGYWCKRCZXOJC-UHFFFAOYSA-N
MW335.83 g/mol
LogP1.78
Rot. Bonds5

About 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 103051417) has the molecular formula C13H19ClFN3O2S and a molecular weight of 335.83 g/mol. Its IUPAC name is 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID103051417
Molecular FormulaC13H19ClFN3O2S
Molecular Weight335.83 g/mol
Exact Mass335.09
IUPAC Name3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCN(CCN1CCCC1)S(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C13H19ClFN3O2S/c1-17(6-7-18-4-2-3-5-18)21(19,20)12-9-10(14)8-11(16)13(12)15/h8-9H,2-7,16H2,1H3
InChIKeyDFGYWCKRCZXOJC-UHFFFAOYSA-N
XLogP1.78
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 51.78
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

5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 80640978
5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63206562
3-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63207084
3-amino-5-chloro-2-fluoro-N-(3-hydroxybutyl)-N-methylbenzenesulfonamide
CID 103052137
2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63207567
2-amino-6-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63206519
4-(aminomethyl)-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 79179859
3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63288906
3-amino-5-chloro-N-cyclopropyl-N-ethyl-2-fluorobenzenesulfonamide
CID 103050502
5-chloro-N,1-dimethyl-N-(2-pyrrolidin-1-ylethyl)imidazole-4-sulfonamide
CID 63207525
3-amino-5-chloro-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 103050830
3-amino-5-chloro-2-fluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 103051544

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 103051417) is 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is CN(CCN1CCCC1)S(=O)(=O)c1cc(Cl)cc(N)c1F.
What is the InChIKey of 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is DFGYWCKRCZXOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3O2S/c1-17(6-7-18-4-2-3-5-18)21(19,20)12-9-10(14)8-11(16)13(12)15/h8-9H,2-7,16H2,1H3.
What are the key properties of 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 335.83 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 103051417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).