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

C22H25F3N4O3S — CID 56836591

IUPACN-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cccc(C(F)(F)F)c3)c2)cn1
InChIInChI=1S/C22H25F3N4O3S/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
InChIKeyRCAWJWRNXYTGTP-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.08
Rot. Bonds10

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

N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 56836591) has the molecular formula C22H25F3N4O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID56836591
Molecular FormulaC22H25F3N4O3S
Molecular Weight482.53 g/mol
Exact Mass482.16
IUPAC NameN-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cccc(C(F)(F)F)c3)c2)cn1
InChIInChI=1S/C22H25F3N4O3S/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
InChIKeyRCAWJWRNXYTGTP-UHFFFAOYSA-N
XLogP3.08
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.08
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 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;hydrochloride
CID 141331525
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?
The IUPAC name of N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (CID 56836591) is N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is 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?
The InChIKey is RCAWJWRNXYTGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3S/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.
What are the key properties of N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 482.53 g/mol, XLogP of 3.08, 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 is sourced from PubChem (CID 56836591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).