5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C13H19F2N3O2S — CID 63206562

IUPAC5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCN(CCN1CCCC1)S(=O)(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C13H19F2N3O2S/c1-17(6-7-18-4-2-3-5-18)21(19,20)13-9-12(16)10(14)8-11(13)15/h8-9H,2-7,16H2,1H3
InChIKeyBAJBBNLJNUVALB-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.26
Rot. Bonds5

About 5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 63206562) has the molecular formula C13H19F2N3O2S and a molecular weight of 319.38 g/mol. Its IUPAC name is 5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID63206562
Molecular FormulaC13H19F2N3O2S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCN(CCN1CCCC1)S(=O)(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C13H19F2N3O2S/c1-17(6-7-18-4-2-3-5-18)21(19,20)13-9-12(16)10(14)8-11(13)15/h8-9H,2-7,16H2,1H3
InChIKeyBAJBBNLJNUVALB-UHFFFAOYSA-N
XLogP1.26
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.26
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-amino-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63207084
5-amino-N-[2-(dimethylamino)ethyl]-2,4-difluoro-N-methylbenzenesulfonamide
CID 55226750
4-(aminomethyl)-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 79179859
3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 103051417
5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 80640978
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
5-amino-2,4-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656575
5-amino-N-(2-ethoxyethyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 81052882
5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207024
3-(aminomethyl)-4-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63288906
5-amino-2-fluoro-N,4-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79850611

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 63206562) is 5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is CN(CCN1CCCC1)S(=O)(=O)c1cc(N)c(F)cc1F.
What is the InChIKey of 5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is BAJBBNLJNUVALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2S/c1-17(6-7-18-4-2-3-5-18)21(19,20)13-9-12(16)10(14)8-11(13)15/h8-9H,2-7,16H2,1H3.
What are the key properties of 5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 319.38 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,4-difluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 63206562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).