4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride

C24H34ClF3N2O3S — CID 44522776

IUPAC4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride
SMILESCC(Cc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cc1)NCC(O)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C24H33F3N2O3S.ClH/c1-16(2)29(17(3)4)33(31,32)22-11-9-19(10-12-22)13-18(5)28-15-23(30)20-7-6-8-21(14-20)24(25,26)27;/h6-12,14,16-18,23,28,30H,13,15H2,1-5H3;1H
InChIKeyOWWAPMLJZVNDBD-UHFFFAOYSA-N
MW523.06 g/mol
LogP5.19
Rot. Bonds10

About 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride

4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride (PubChem CID 44522776) has the molecular formula C24H34ClF3N2O3S and a molecular weight of 523.06 g/mol. Its IUPAC name is 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride
PubChem CID44522776
Molecular FormulaC24H34ClF3N2O3S
Molecular Weight523.06 g/mol
Exact Mass522.19
IUPAC Name4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride
SMILESCC(Cc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cc1)NCC(O)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C24H33F3N2O3S.ClH/c1-16(2)29(17(3)4)33(31,32)22-11-9-19(10-12-22)13-18(5)28-15-23(30)20-7-6-8-21(14-20)24(25,26)27;/h6-12,14,16-18,23,28,30H,13,15H2,1-5H3;1H
InChIKeyOWWAPMLJZVNDBD-UHFFFAOYSA-N
XLogP5.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.06
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride (CID 44522776) is 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride is CC(Cc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cc1)NCC(O)c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride?
The InChIKey is OWWAPMLJZVNDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O3S.ClH/c1-16(2)29(17(3)4)33(31,32)22-11-9-19(10-12-22)13-18(5)28-15-23(30)20-7-6-8-21(14-20)24(25,26)27;/h6-12,14,16-18,23,28,30H,13,15H2,1-5H3;1H.
What are the key properties of 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride?
4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride has a molecular weight of 523.06 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 44522776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).