N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide

C21H25FN4O3S — CID 56836520

IUPACN-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cc(C(CN)Cc3ccccc3)ccc2F)c1
InChIInChI=1S/C21H25FN4O3S/c1-26-14-21(24-15-26)30(27,28)25-9-10-29-20-12-17(7-8-19(20)22)18(13-23)11-16-5-3-2-4-6-16/h2-8,12,14-15,18,25H,9-11,13,23H2,1H3
InChIKeyQQSQJTIMNPKWSG-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.20
Rot. Bonds10

About N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide

N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56836520) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID56836520
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC NameN-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cc(C(CN)Cc3ccccc3)ccc2F)c1
InChIInChI=1S/C21H25FN4O3S/c1-26-14-21(24-15-26)30(27,28)25-9-10-29-20-12-17(7-8-19(20)22)18(13-23)11-16-5-3-2-4-6-16/h2-8,12,14-15,18,25H,9-11,13,23H2,1H3
InChIKeyQQSQJTIMNPKWSG-UHFFFAOYSA-N
XLogP2.20
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.20
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-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
CID 141331523
N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide
CID 80506785
N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56836829
N-(2-amino-1-phenylethyl)-1-methylimidazole-4-sulfonamide
CID 62374094
N-(6-aminohexyl)-1-methylimidazole-4-sulfonamide
CID 15100236
N-[2-(4-chlorophenyl)ethyl]-1-methylimidazole-4-sulfonamide
CID 46345208
1-methyl-N-[2-(propan-2-ylamino)ethyl]imidazole-4-sulfonamide
CID 62664968
N-[2-(2-chloroethoxy)ethyl]-1-methylimidazole-4-sulfonamide
CID 65033847
N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide
CID 114295998
N-(4-aminopentyl)-1-methylimidazole-4-sulfonamide
CID 106125952
N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride
CID 141331519

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide (CID 56836520) is N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCOc2cc(C(CN)Cc3ccccc3)ccc2F)c1.
What is the InChIKey of N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is QQSQJTIMNPKWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-26-14-21(24-15-26)30(27,28)25-9-10-29-20-12-17(7-8-19(20)22)18(13-23)11-16-5-3-2-4-6-16/h2-8,12,14-15,18,25H,9-11,13,23H2,1H3.
What are the key properties of N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 432.52 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56836520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).