3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide

C10H13F3N2O2S — CID 63052426

IUPAC3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H13F3N2O2S/c11-8-4-7(5-9(12)10(8)13)6-15-2-1-3-18(14,16)17/h4-5,15H,1-3,6H2,(H2,14,16,17)
InChIKeyXHRHOGQHBJYUOB-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.87
Rot. Bonds6

About 3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide

3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide (PubChem CID 63052426) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide
PubChem CID63052426
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H13F3N2O2S/c11-8-4-7(5-9(12)10(8)13)6-15-2-1-3-18(14,16)17/h4-5,15H,1-3,6H2,(H2,14,16,17)
InChIKeyXHRHOGQHBJYUOB-UHFFFAOYSA-N
XLogP0.87
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide
CID 79892122
3-[(3,5-difluorophenyl)methylamino]propane-1-sulfonamide
CID 106528429
N-[3-[(3,4,5-trifluorophenyl)methylamino]propyl]methanesulfonamide
CID 103643821
2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide
CID 105120228
2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 79831222
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460
2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 115632551
5-(ethylaminomethyl)-2,3-difluorobenzenesulfonamide
CID 105120231
N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54906046
3-(3,5-dimethylpyrazol-1-yl)-N-[(3,4,5-trifluorophenyl)methyl]propan-1-amine
CID 115609211
N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide
CID 105120214
4-[(3,5-difluoro-4-hydroxyphenyl)methylamino]butanamide
CID 79891294

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide?
The IUPAC name of 3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide (CID 63052426) is 3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide?
The canonical SMILES for 3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide is NS(=O)(=O)CCCNCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide?
The InChIKey is XHRHOGQHBJYUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c11-8-4-7(5-9(12)10(8)13)6-15-2-1-3-18(14,16)17/h4-5,15H,1-3,6H2,(H2,14,16,17).
What are the key properties of 3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide?
3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide has a molecular weight of 282.29 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4,5-trifluorophenyl)methylamino]propane-1-sulfonamide is sourced from PubChem (CID 63052426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).