3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide

C12H18F2N2O2S — CID 43606868

IUPAC3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
SMILESCC(C)NCCCNS(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H18F2N2O2S/c1-9(2)15-4-3-5-16-19(17,18)12-7-10(13)6-11(14)8-12/h6-9,15-16H,3-5H2,1-2H3
InChIKeyXIFZQBZKKYBKRZ-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.63
Rot. Bonds7

About 3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide

3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide (PubChem CID 43606868) has the molecular formula C12H18F2N2O2S and a molecular weight of 292.35 g/mol. Its IUPAC name is 3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
PubChem CID43606868
Molecular FormulaC12H18F2N2O2S
Molecular Weight292.35 g/mol
Exact Mass292.11
IUPAC Name3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
SMILESCC(C)NCCCNS(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H18F2N2O2S/c1-9(2)15-4-3-5-16-19(17,18)12-7-10(13)6-11(14)8-12/h6-9,15-16H,3-5H2,1-2H3
InChIKeyXIFZQBZKKYBKRZ-UHFFFAOYSA-N
XLogP1.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606874
3,5-difluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64912060
4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606848
2,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606877
3-methoxy-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 81259985
7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid
CID 43241563
N-(3-aminopropyl)-3-fluoro-5-methylbenzenesulfonamide;hydrochloride
CID 86780635
methyl 6-[(3,5-difluorophenyl)sulfonylamino]hexanoate
CID 43409144
2-methyl-5-[3-(propan-2-ylamino)propylsulfamoyl]benzamide
CID 43606850
3-amino-5-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106006576
3,5-difluoro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628668
3,5-difluoro-N-[3-(4-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 17461365

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide?
The IUPAC name of 3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide (CID 43606868) is 3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide is CC(C)NCCCNS(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide?
The InChIKey is XIFZQBZKKYBKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2S/c1-9(2)15-4-3-5-16-19(17,18)12-7-10(13)6-11(14)8-12/h6-9,15-16H,3-5H2,1-2H3.
What are the key properties of 3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide?
3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide has a molecular weight of 292.35 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 43606868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).