3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide

C16H14FN3O2S2 — CID 18133370

IUPAC3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
SMILESCn1ccnc1Sc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H14FN3O2S2/c1-20-10-9-18-16(20)23-14-7-5-13(6-8-14)19-24(21,22)15-4-2-3-12(17)11-15/h2-11,19H,1H3
InChIKeyKYLVWIUALLTKFM-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.51
Rot. Bonds5

About 3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide

3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide (PubChem CID 18133370) has the molecular formula C16H14FN3O2S2 and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
PubChem CID18133370
Molecular FormulaC16H14FN3O2S2
Molecular Weight363.44 g/mol
Exact Mass363.05
IUPAC Name3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
SMILESCn1ccnc1Sc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H14FN3O2S2/c1-20-10-9-18-16(20)23-14-7-5-13(6-8-14)19-24(21,22)15-4-2-3-12(17)11-15/h2-11,19H,1H3
InChIKeyKYLVWIUALLTKFM-UHFFFAOYSA-N
XLogP3.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide (CID 18133370) is 3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide is Cn1ccnc1Sc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1.
What is the InChIKey of 3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
The InChIKey is KYLVWIUALLTKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S2/c1-20-10-9-18-16(20)23-14-7-5-13(6-8-14)19-24(21,22)15-4-2-3-12(17)11-15/h2-11,19H,1H3.
What are the key properties of 3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide is sourced from PubChem (CID 18133370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).