4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C13H19F3N2O2S — CID 63227851

IUPAC4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCC(C)NCc1ccc(S(=O)(=O)NCCC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2O2S/c1-10(2)17-9-11-3-5-12(6-4-11)21(19,20)18-8-7-13(14,15)16/h3-6,10,17-18H,7-9H2,1-2H3
InChIKeyHGILXPGFYJSAKR-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.42
Rot. Bonds7

About 4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide

4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 63227851) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID63227851
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCC(C)NCc1ccc(S(=O)(=O)NCCC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2O2S/c1-10(2)17-9-11-3-5-12(6-4-11)21(19,20)18-8-7-13(14,15)16/h3-6,10,17-18H,7-9H2,1-2H3
InChIKeyHGILXPGFYJSAKR-UHFFFAOYSA-N
XLogP2.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 60926017
N-(1,2-oxazol-5-ylmethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106420018
4-iodo-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62663707
N-(1,2-oxazol-3-ylmethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 81178108
4-methyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 138979627
N-ethyl-4-(3,3,3-trifluoropropylamino)benzenesulfonamide
CID 63226786
N-(1-cyclopropylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 60823570
4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60821922
4-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride
CID 114958441
1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid
CID 63226046
4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606848
N-[2-(methylamino)propyl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 120824445

Frequently Asked Questions

What is the IUPAC name of 4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of 4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 63227851) is 4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for 4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for 4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide is CC(C)NCc1ccc(S(=O)(=O)NCCC(F)(F)F)cc1.
What is the InChIKey of 4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is HGILXPGFYJSAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-10(2)17-9-11-3-5-12(6-4-11)21(19,20)18-8-7-13(14,15)16/h3-6,10,17-18H,7-9H2,1-2H3.
What are the key properties of 4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 324.37 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 63227851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).