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

C16H13ClFN3O2S2 — CID 16582026

IUPAC4-chloro-2-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
SMILESCn1ccnc1Sc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C16H13ClFN3O2S2/c1-21-9-8-19-16(21)24-13-5-3-12(4-6-13)20-25(22,23)15-7-2-11(17)10-14(15)18/h2-10,20H,1H3
InChIKeyWIGTZOSQDPSXSD-UHFFFAOYSA-N
MW397.88 g/mol
LogP4.16
Rot. Bonds5

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

4-chloro-2-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide (PubChem CID 16582026) has the molecular formula C16H13ClFN3O2S2 and a molecular weight of 397.88 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
PubChem CID16582026
Molecular FormulaC16H13ClFN3O2S2
Molecular Weight397.88 g/mol
Exact Mass397.01
IUPAC Name4-chloro-2-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
SMILESCn1ccnc1Sc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C16H13ClFN3O2S2/c1-21-9-8-19-16(21)24-13-5-3-12(4-6-13)20-25(22,23)15-7-2-11(17)10-14(15)18/h2-10,20H,1H3
InChIKeyWIGTZOSQDPSXSD-UHFFFAOYSA-N
XLogP4.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide (CID 16582026) is 4-chloro-2-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide is Cn1ccnc1Sc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1.
What is the InChIKey of 4-chloro-2-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
The InChIKey is WIGTZOSQDPSXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2S2/c1-21-9-8-19-16(21)24-13-5-3-12(4-6-13)20-25(22,23)15-7-2-11(17)10-14(15)18/h2-10,20H,1H3.
What are the key properties of 4-chloro-2-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide?
4-chloro-2-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide has a molecular weight of 397.88 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide is sourced from PubChem (CID 16582026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).