4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C17H14ClFN2O4S3 — CID 87473982

IUPAC4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(CCc1cccc(Cl)c1F)c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C17H14ClFN2O4S3/c18-15-3-1-2-12(16(15)19)8-11-27(22,23)13-4-6-14(7-5-13)28(24,25)21-17-20-9-10-26-17/h1-7,9-10H,8,11H2,(H,20,21)
InChIKeyXPKKSBLSARODTE-UHFFFAOYSA-N
MW460.96 g/mol
LogP3.75
Rot. Bonds7

About 4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 87473982) has the molecular formula C17H14ClFN2O4S3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID87473982
Molecular FormulaC17H14ClFN2O4S3
Molecular Weight460.96 g/mol
Exact Mass459.98
IUPAC Name4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(CCc1cccc(Cl)c1F)c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C17H14ClFN2O4S3/c18-15-3-1-2-12(16(15)19)8-11-27(22,23)13-4-6-14(7-5-13)28(24,25)21-17-20-9-10-26-17/h1-7,9-10H,8,11H2,(H,20,21)
InChIKeyXPKKSBLSARODTE-UHFFFAOYSA-N
XLogP3.75
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 87473982) is 4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(CCc1cccc(Cl)c1F)c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is XPKKSBLSARODTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O4S3/c18-15-3-1-2-12(16(15)19)8-11-27(22,23)13-4-6-14(7-5-13)28(24,25)21-17-20-9-10-26-17/h1-7,9-10H,8,11H2,(H,20,21).
What are the key properties of 4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 460.96 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 87473982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).