N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide

C12H17F3N2O3S — CID 104593954

IUPACN-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(O)CNCCNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H17F3N2O3S/c1-9(18)8-16-6-7-17-21(19,20)11-5-3-2-4-10(11)12(13,14)15/h2-5,9,16-18H,6-8H2,1H3
InChIKeyUSNVLMWWTVVOQM-UHFFFAOYSA-N
MW326.34 g/mol
LogP0.95
Rot. Bonds7

About N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide

N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 104593954) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID104593954
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC NameN-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(O)CNCCNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H17F3N2O3S/c1-9(18)8-16-6-7-17-21(19,20)11-5-3-2-4-10(11)12(13,14)15/h2-5,9,16-18H,6-8H2,1H3
InChIKeyUSNVLMWWTVVOQM-UHFFFAOYSA-N
XLogP0.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxybutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 64911010
N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 115754908
2-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537599
N-(3-bromobutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 113271815
3-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 81067049
2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62668032
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
N-(2-cyclopropyl-2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 63298637
2-methoxy-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 104936834
4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
CID 104593925
5-(benzenesulfonyl)-N-(2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 69116587
N-(6-aminohexyl)-2-(trifluoromethyl)benzenesulfonamide
CID 22719674

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide (CID 104593954) is N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide is CC(O)CNCCNS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is USNVLMWWTVVOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-9(18)8-16-6-7-17-21(19,20)11-5-3-2-4-10(11)12(13,14)15/h2-5,9,16-18H,6-8H2,1H3.
What are the key properties of N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 326.34 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 104593954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).