3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide

C12H15FN4O3S — CID 114626240

IUPAC3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)NC(C)c2ncc[nH]2)cc1F
InChIInChI=1S/C12H15FN4O3S/c1-7(12-15-3-4-16-12)17-21(18,19)8-5-9(13)11(20-2)10(14)6-8/h3-7,17H,14H2,1-2H3,(H,15,16)
InChIKeyZAQQFMNQVNHDEO-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.18
Rot. Bonds5

About 3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide

3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 114626240) has the molecular formula C12H15FN4O3S and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide
PubChem CID114626240
Molecular FormulaC12H15FN4O3S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC Name3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)NC(C)c2ncc[nH]2)cc1F
InChIInChI=1S/C12H15FN4O3S/c1-7(12-15-3-4-16-12)17-21(18,19)8-5-9(13)11(20-2)10(14)6-8/h3-7,17H,14H2,1-2H3,(H,15,16)
InChIKeyZAQQFMNQVNHDEO-UHFFFAOYSA-N
XLogP1.18
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-fluoro-4-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208377
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626124
2-amino-5-bromo-4-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 106492105
5-amino-4-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 116530663
3-amino-5-fluoro-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 114624949
3-amino-5-fluoro-N-(4-hydroxybutan-2-yl)-4-methoxybenzenesulfonamide
CID 114626060
3-amino-5-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-4-methoxybenzenesulfonamide
CID 106181908
3-(aminomethyl)-2,4-difluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 106085041
3-amino-N-(4-ethylsulfanylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626282
4-(2-aminoethoxy)-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 106084999
3-amino-5-fluoro-4-methoxy-N-(2-methoxypropyl)benzenesulfonamide
CID 102694383
5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide
CID 114626241

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide (CID 114626240) is 3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide is COc1c(N)cc(S(=O)(=O)NC(C)c2ncc[nH]2)cc1F.
What is the InChIKey of 3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is ZAQQFMNQVNHDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O3S/c1-7(12-15-3-4-16-12)17-21(18,19)8-5-9(13)11(20-2)10(14)6-8/h3-7,17H,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide?
3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 314.34 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 114626240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).