4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide

C17H14ClFN2O4S3 — CID 87472211

IUPAC4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(S(=O)(=O)C(F)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14ClFN2O4S3/c18-13-3-1-12(2-4-13)11-16(19)27(22,23)14-5-7-15(8-6-14)28(24,25)21-17-20-9-10-26-17/h1-10,16H,11H2,(H,20,21)
InChIKeyHHZSXMVWGKRYMS-UHFFFAOYSA-N
MW460.96 g/mol
LogP3.91
Rot. Bonds7

About 4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 87472211) has the molecular formula C17H14ClFN2O4S3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID87472211
Molecular FormulaC17H14ClFN2O4S3
Molecular Weight460.96 g/mol
Exact Mass459.98
IUPAC Name4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(S(=O)(=O)C(F)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14ClFN2O4S3/c18-13-3-1-12(2-4-13)11-16(19)27(22,23)14-5-7-15(8-6-14)28(24,25)21-17-20-9-10-26-17/h1-10,16H,11H2,(H,20,21)
InChIKeyHHZSXMVWGKRYMS-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 87472211) is 4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(S(=O)(=O)C(F)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is HHZSXMVWGKRYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O4S3/c18-13-3-1-12(2-4-13)11-16(19)27(22,23)14-5-7-15(8-6-14)28(24,25)21-17-20-9-10-26-17/h1-10,16H,11H2,(H,20,21).
What are the key properties of 4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 460.96 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 87472211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).