3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline

C12H14FN3O2S — CID 81183113

IUPAC3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline
SMILESNc1cc(F)cc(S(=O)(=O)CCCn2ccnc2)c1
InChIInChI=1S/C12H14FN3O2S/c13-10-6-11(14)8-12(7-10)19(17,18)5-1-3-16-4-2-15-9-16/h2,4,6-9H,1,3,5,14H2
InChIKeyXIWKWUSTBMFFTO-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.47
Rot. Bonds5

About 3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline

3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline (PubChem CID 81183113) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline
PubChem CID81183113
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline
SMILESNc1cc(F)cc(S(=O)(=O)CCCn2ccnc2)c1
InChIInChI=1S/C12H14FN3O2S/c13-10-6-11(14)8-12(7-10)19(17,18)5-1-3-16-4-2-15-9-16/h2,4,6-9H,1,3,5,14H2
InChIKeyXIWKWUSTBMFFTO-UHFFFAOYSA-N
XLogP1.47
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 82834117
3-amino-5-fluoro-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 63322492
3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline
CID 114526905
2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine
CID 61493024
2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine
CID 61493025
4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 81175287
5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide
CID 28993569
N-[(4-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155304
N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61070174
2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 106029754
4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid
CID 175825454
3-imidazol-1-ylpropan-1-amine;trifluoromethanesulfonic acid
CID 174802569

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline?
The IUPAC name of 3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline (CID 81183113) is 3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline.
What is the SMILES notation for 3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline?
The canonical SMILES for 3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline is Nc1cc(F)cc(S(=O)(=O)CCCn2ccnc2)c1.
What is the InChIKey of 3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline?
The InChIKey is XIWKWUSTBMFFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c13-10-6-11(14)8-12(7-10)19(17,18)5-1-3-16-4-2-15-9-16/h2,4,6-9H,1,3,5,14H2.
What are the key properties of 3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline?
3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline has a molecular weight of 283.33 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline is sourced from PubChem (CID 81183113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).