2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide

C12H17BrF2N2O2S — CID 43606874

IUPAC2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
SMILESCC(C)NCCCNS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H17BrF2N2O2S/c1-8(2)16-4-3-5-17-20(18,19)12-10(13)6-9(14)7-11(12)15/h6-8,16-17H,3-5H2,1-2H3
InChIKeyCSIJSKQJKRBPKM-UHFFFAOYSA-N
MW371.25 g/mol
LogP2.39
Rot. Bonds7

About 2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide

2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide (PubChem CID 43606874) has the molecular formula C12H17BrF2N2O2S and a molecular weight of 371.25 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
PubChem CID43606874
Molecular FormulaC12H17BrF2N2O2S
Molecular Weight371.25 g/mol
Exact Mass370.02
IUPAC Name2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
SMILESCC(C)NCCCNS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H17BrF2N2O2S/c1-8(2)16-4-3-5-17-20(18,19)12-10(13)6-9(14)7-11(12)15/h6-8,16-17H,3-5H2,1-2H3
InChIKeyCSIJSKQJKRBPKM-UHFFFAOYSA-N
XLogP2.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 52.39
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-(4-hydroxypentyl)benzenesulfonamide
CID 106125988
3,5-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606868
methyl 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoate
CID 60639552
2,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606877
N-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide
CID 114148263
2-bromo-4,6-difluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113466867
3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid
CID 43091467
2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide
CID 60716587
2-bromo-4,6-difluoro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83040032
2-bromo-4,6-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60643600
2-bromo-4,6-difluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616375
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]ethyl carbamate
CID 83203648

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide (CID 43606874) is 2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide is CC(C)NCCCNS(=O)(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of 2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide?
The InChIKey is CSIJSKQJKRBPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF2N2O2S/c1-8(2)16-4-3-5-17-20(18,19)12-10(13)6-9(14)7-11(12)15/h6-8,16-17H,3-5H2,1-2H3.
What are the key properties of 2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide?
2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide has a molecular weight of 371.25 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 43606874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).