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

C16H13F2N3O2S2 — CID 16582017

IUPAC3,4-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
SMILESCn1ccnc1Sc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H13F2N3O2S2/c1-21-9-8-19-16(21)24-12-4-2-11(3-5-12)20-25(22,23)13-6-7-14(17)15(18)10-13/h2-10,20H,1H3
InChIKeyXLSBCFKFQURXJK-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.65
Rot. Bonds5

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

3,4-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide (PubChem CID 16582017) has the molecular formula C16H13F2N3O2S2 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3,4-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
PubChem CID16582017
Molecular FormulaC16H13F2N3O2S2
Molecular Weight381.43 g/mol
Exact Mass381.04
IUPAC Name3,4-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
SMILESCn1ccnc1Sc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H13F2N3O2S2/c1-21-9-8-19-16(21)24-12-4-2-11(3-5-12)20-25(22,23)13-6-7-14(17)15(18)10-13/h2-10,20H,1H3
InChIKeyXLSBCFKFQURXJK-UHFFFAOYSA-N
XLogP3.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide (CID 16582017) is 3,4-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide is Cn1ccnc1Sc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 3,4-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
The InChIKey is XLSBCFKFQURXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O2S2/c1-21-9-8-19-16(21)24-12-4-2-11(3-5-12)20-25(22,23)13-6-7-14(17)15(18)10-13/h2-10,20H,1H3.
What are the key properties of 3,4-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
3,4-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide has a molecular weight of 381.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide is sourced from PubChem (CID 16582017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).