N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride

C22H26ClF3N4O3S — CID 141331525

IUPACN-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cccc(C(F)(F)F)c3)c2)cn1
InChIInChI=1S/C22H25F3N4O3S.ClH/c1-29-15-21(14-27-29)33(30,31)28-8-9-32-20-7-3-5-17(12-20)18(13-26)10-16-4-2-6-19(11-16)22(23,24)25;/h2-7,11-12,14-15,18,28H,8-10,13,26H2,1H3;1H
InChIKeyPCYASUHHLSROAL-UHFFFAOYSA-N
MW518.99 g/mol
LogP3.50
Rot. Bonds10

About N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride

N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride (PubChem CID 141331525) has the molecular formula C22H26ClF3N4O3S and a molecular weight of 518.99 g/mol. Its IUPAC name is N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride
PubChem CID141331525
Molecular FormulaC22H26ClF3N4O3S
Molecular Weight518.99 g/mol
Exact Mass518.14
IUPAC NameN-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cccc(C(F)(F)F)c3)c2)cn1
InChIInChI=1S/C22H25F3N4O3S.ClH/c1-29-15-21(14-27-29)33(30,31)28-8-9-32-20-7-3-5-17(12-20)18(13-26)10-16-4-2-6-19(11-16)22(23,24)25;/h2-7,11-12,14-15,18,28H,8-10,13,26H2,1H3;1H
InChIKeyPCYASUHHLSROAL-UHFFFAOYSA-N
XLogP3.50
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.99
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836591
N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride
CID 141331519
N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56836829
N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
CID 141331523
3,4-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 30366037
N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 90623533
2-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 79422492
3-fluoro-4-methoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 30867180
1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide
CID 66745311
N-[2-(3,5-dimethylphenoxy)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 30867149
N-[[3-(aminomethyl)phenyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 55030523
2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]ethanesulfonamide
CID 30867214

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride?
The IUPAC name of N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride (CID 141331525) is N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride?
The canonical SMILES for N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride is Cl.Cn1cc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cccc(C(F)(F)F)c3)c2)cn1.
What is the InChIKey of N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride?
The InChIKey is PCYASUHHLSROAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3S.ClH/c1-29-15-21(14-27-29)33(30,31)28-8-9-32-20-7-3-5-17(12-20)18(13-26)10-16-4-2-6-19(11-16)22(23,24)25;/h2-7,11-12,14-15,18,28H,8-10,13,26H2,1H3;1H.
What are the key properties of N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride?
N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride has a molecular weight of 518.99 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride is sourced from PubChem (CID 141331525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).