4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide

C12H14FN3O3S — CID 86818502

IUPAC4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCn2ccnc2)ccc1F
InChIInChI=1S/C12H14FN3O3S/c1-19-12-8-10(2-3-11(12)13)20(17,18)15-5-7-16-6-4-14-9-16/h2-4,6,8-9,15H,5,7H2,1H3
InChIKeyKYSQCSGCLDAXJA-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.01
Rot. Bonds6

About 4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide

4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide (PubChem CID 86818502) has the molecular formula C12H14FN3O3S and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide
PubChem CID86818502
Molecular FormulaC12H14FN3O3S
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC Name4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCn2ccnc2)ccc1F
InChIInChI=1S/C12H14FN3O3S/c1-19-12-8-10(2-3-11(12)13)20(17,18)15-5-7-16-6-4-14-9-16/h2-4,6,8-9,15H,5,7H2,1H3
InChIKeyKYSQCSGCLDAXJA-UHFFFAOYSA-N
XLogP1.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 61325505
3-chloro-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 37498541
2-fluoro-N-(2-imidazol-1-ylethyl)-4,5-dimethoxybenzenesulfonamide
CID 35309403
4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106018108
4-amino-N-(2-imidazol-1-ylethyl)-2-methoxybenzenesulfonamide
CID 61325918
4-amino-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324479
N-(3-aminopropyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 120706784
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
3-(aminomethyl)-4-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018089
3-amino-4-hydroxy-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324481
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 59191347

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide?
The IUPAC name of 4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide (CID 86818502) is 4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCCn2ccnc2)ccc1F.
What is the InChIKey of 4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide?
The InChIKey is KYSQCSGCLDAXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3S/c1-19-12-8-10(2-3-11(12)13)20(17,18)15-5-7-16-6-4-14-9-16/h2-4,6,8-9,15H,5,7H2,1H3.
What are the key properties of 4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide?
4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide has a molecular weight of 299.33 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide is sourced from PubChem (CID 86818502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).