N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride

C21H25ClF2N4O3S — CID 141331523

IUPACN-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
SMILESCl.Cn1cnc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C21H24F2N4O3S.ClH/c1-27-13-21(25-14-27)31(28,29)26-5-6-30-20-4-2-3-16(10-20)17(12-24)7-15-8-18(22)11-19(23)9-15;/h2-4,8-11,13-14,17,26H,5-7,12,24H2,1H3;1H
InChIKeyCRBBEBRXGVBGFS-UHFFFAOYSA-N
MW486.97 g/mol
LogP2.76
Rot. Bonds10

About N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride

N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride (PubChem CID 141331523) has the molecular formula C21H25ClF2N4O3S and a molecular weight of 486.97 g/mol. Its IUPAC name is N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
PubChem CID141331523
Molecular FormulaC21H25ClF2N4O3S
Molecular Weight486.97 g/mol
Exact Mass486.13
IUPAC NameN-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
SMILESCl.Cn1cnc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C21H24F2N4O3S.ClH/c1-27-13-21(25-14-27)31(28,29)26-5-6-30-20-4-2-3-16(10-20)17(12-24)7-15-8-18(22)11-19(23)9-15;/h2-4,8-11,13-14,17,26H,5-7,12,24H2,1H3;1H
InChIKeyCRBBEBRXGVBGFS-UHFFFAOYSA-N
XLogP2.76
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
CID 141331524
N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56836520
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-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride
CID 141331519
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-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836591
N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656376
N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide
CID 80506785
N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide
CID 62374094
1-methyl-N-[2-(propan-2-ylamino)ethyl]imidazole-4-sulfonamide
CID 62664968
N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide
CID 114295998
N-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656544

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride?
The IUPAC name of N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride (CID 141331523) is N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride?
The canonical SMILES for N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride is Cl.Cn1cnc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cc(F)cc(F)c3)c2)c1.
What is the InChIKey of N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride?
The InChIKey is CRBBEBRXGVBGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O3S.ClH/c1-27-13-21(25-14-27)31(28,29)26-5-6-30-20-4-2-3-16(10-20)17(12-24)7-15-8-18(22)11-19(23)9-15;/h2-4,8-11,13-14,17,26H,5-7,12,24H2,1H3;1H.
What are the key properties of N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride?
N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride has a molecular weight of 486.97 g/mol, XLogP of 2.76, 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-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride is sourced from PubChem (CID 141331523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).