N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide

C12H16BrF3N2O2S — CID 106066843

IUPACN-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide
SMILESCCCNCCS(=O)(=O)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16BrF3N2O2S/c1-2-3-17-4-5-21(19,20)18-11-7-9(12(14,15)16)6-10(13)8-11/h6-8,17-18H,2-5H2,1H3
InChIKeyHBHSJBFYYUVRDQ-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.21
Rot. Bonds7

About N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide

N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide (PubChem CID 106066843) has the molecular formula C12H16BrF3N2O2S and a molecular weight of 389.24 g/mol. Its IUPAC name is N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide
PubChem CID106066843
Molecular FormulaC12H16BrF3N2O2S
Molecular Weight389.24 g/mol
Exact Mass388.01
IUPAC NameN-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide
SMILESCCCNCCS(=O)(=O)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16BrF3N2O2S/c1-2-3-17-4-5-21(19,20)18-11-7-9(12(14,15)16)6-10(13)8-11/h6-8,17-18H,2-5H2,1H3
InChIKeyHBHSJBFYYUVRDQ-UHFFFAOYSA-N
XLogP3.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.21
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-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 65491007
3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline
CID 65491817
3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65491204
N-(3,5-difluorophenyl)-2-(propylamino)ethanesulfonamide
CID 114132499
2-(propylamino)-N-(3,4,5-trifluorophenyl)ethanesulfonamide
CID 106056316
N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide
CID 114141110
N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide
CID 107491506
N-(2,4-dibromophenyl)-2-(propylamino)ethanesulfonamide
CID 106003339
N-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide
CID 106073420
N-(4-chlorophenyl)-2-(propylamino)ethanesulfonamide
CID 114141200
3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide
CID 106002412
3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline
CID 106452141

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide?
The IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide (CID 106066843) is N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide.
What is the SMILES notation for N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide?
The canonical SMILES for N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide is CCCNCCS(=O)(=O)Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide?
The InChIKey is HBHSJBFYYUVRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2O2S/c1-2-3-17-4-5-21(19,20)18-11-7-9(12(14,15)16)6-10(13)8-11/h6-8,17-18H,2-5H2,1H3.
What are the key properties of N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide?
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide has a molecular weight of 389.24 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanesulfonamide is sourced from PubChem (CID 106066843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).