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

C13H13F2N3O2S — CID 43523979

IUPAC5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(N)c(F)cc1F)c1ccncc1
InChIInChI=1S/C13H13F2N3O2S/c1-8(9-2-4-17-5-3-9)18-21(19,20)13-7-12(16)10(14)6-11(13)15/h2-8,18H,16H2,1H3
InChIKeyQOLVVXHYQTZXIE-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.98
Rot. Bonds4

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

5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzenesulfonamide (PubChem CID 43523979) has the molecular formula C13H13F2N3O2S and a molecular weight of 313.33 g/mol. Its IUPAC name is 5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzenesulfonamide
PubChem CID43523979
Molecular FormulaC13H13F2N3O2S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(N)c(F)cc1F)c1ccncc1
InChIInChI=1S/C13H13F2N3O2S/c1-8(9-2-4-17-5-3-9)18-21(19,20)13-7-12(16)10(14)6-11(13)15/h2-8,18H,16H2,1H3
InChIKeyQOLVVXHYQTZXIE-UHFFFAOYSA-N
XLogP1.98
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.98
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

5-amino-2-fluoro-3-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 80628123
3-amino-4-fluoro-5-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 115421229
3-amino-5-chloro-2-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 114378879
2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 95310179
4-amino-2-chloro-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 43523987
5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzamide
CID 61094421
2-amino-4,6-dibromo-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 43523955
2-chloro-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 4827426
2-fluoro-4,5-dimethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 35312001
2,4-dichloro-5-(1-pyridin-4-ylethylsulfamoyl)benzoic acid
CID 45412910
2-amino-N-[1-(4-chlorophenyl)ethyl]-5-fluorobenzenesulfonamide
CID 61106700
2,4-dimethoxy-N-[(1S)-1-pyridin-4-ylethyl]benzenesulfonamide
CID 40790424

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzenesulfonamide (CID 43523979) is 5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzenesulfonamide is CC(NS(=O)(=O)c1cc(N)c(F)cc1F)c1ccncc1.
What is the InChIKey of 5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzenesulfonamide?
The InChIKey is QOLVVXHYQTZXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2S/c1-8(9-2-4-17-5-3-9)18-21(19,20)13-7-12(16)10(14)6-11(13)15/h2-8,18H,16H2,1H3.
What are the key properties of 5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzenesulfonamide?
5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzenesulfonamide has a molecular weight of 313.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,4-difluoro-N-(1-pyridin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 43523979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).