4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide

C22H16ClFN2O4S3 — CID 22912409

IUPAC4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nc(S(=O)(=O)Cc3ccc(Cl)cc3)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16ClFN2O4S3/c23-17-7-1-14(2-8-17)13-32(27,28)22-26-20(15-5-11-19(12-6-15)33(25,29)30)21(31-22)16-3-9-18(24)10-4-16/h1-12H,13H2,(H2,25,29,30)
InChIKeyLARGJDDFOPBBAN-UHFFFAOYSA-N
MW523.03 g/mol
LogP4.89
Rot. Bonds6

About 4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide

4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 22912409) has the molecular formula C22H16ClFN2O4S3 and a molecular weight of 523.03 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID22912409
Molecular FormulaC22H16ClFN2O4S3
Molecular Weight523.03 g/mol
Exact Mass521.99
IUPAC Name4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2nc(S(=O)(=O)Cc3ccc(Cl)cc3)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16ClFN2O4S3/c23-17-7-1-14(2-8-17)13-32(27,28)22-26-20(15-5-11-19(12-6-15)33(25,29)30)21(31-22)16-3-9-18(24)10-4-16/h1-12H,13H2,(H2,25,29,30)
InChIKeyLARGJDDFOPBBAN-UHFFFAOYSA-N
XLogP4.89
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 54.89
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)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide (CID 22912409) is 4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2nc(S(=O)(=O)Cc3ccc(Cl)cc3)sc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is LARGJDDFOPBBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4S3/c23-17-7-1-14(2-8-17)13-32(27,28)22-26-20(15-5-11-19(12-6-15)33(25,29)30)21(31-22)16-3-9-18(24)10-4-16/h1-12H,13H2,(H2,25,29,30).
What are the key properties of 4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide?
4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 523.03 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 22912409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).