4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide

C20H16ClFN4O2S3 — CID 87145674

IUPAC4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1csc(NS(=O)(=O)c2ccc(Nc3nc(Cc4ccc(Cl)cc4)cs3)cc2F)n1
InChIInChI=1S/C20H16ClFN4O2S3/c1-12-10-29-20(23-12)26-31(27,28)18-7-6-15(9-17(18)22)24-19-25-16(11-30-19)8-13-2-4-14(21)5-3-13/h2-7,9-11H,8H2,1H3,(H,23,26)(H,24,25)
InChIKeyKWPAPAFZMHDZRR-UHFFFAOYSA-N
MW495.03 g/mol
LogP5.84
Rot. Bonds7

About 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide

4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 87145674) has the molecular formula C20H16ClFN4O2S3 and a molecular weight of 495.03 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID87145674
Molecular FormulaC20H16ClFN4O2S3
Molecular Weight495.03 g/mol
Exact Mass494.01
IUPAC Name4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1csc(NS(=O)(=O)c2ccc(Nc3nc(Cc4ccc(Cl)cc4)cs3)cc2F)n1
InChIInChI=1S/C20H16ClFN4O2S3/c1-12-10-29-20(23-12)26-31(27,28)18-7-6-15(9-17(18)22)24-19-25-16(11-30-19)8-13-2-4-14(21)5-3-13/h2-7,9-11H,8H2,1H3,(H,23,26)(H,24,25)
InChIKeyKWPAPAFZMHDZRR-UHFFFAOYSA-N
XLogP5.84
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.03
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide (CID 87145674) is 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide is Cc1csc(NS(=O)(=O)c2ccc(Nc3nc(Cc4ccc(Cl)cc4)cs3)cc2F)n1.
What is the InChIKey of 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is KWPAPAFZMHDZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2S3/c1-12-10-29-20(23-12)26-31(27,28)18-7-6-15(9-17(18)22)24-19-25-16(11-30-19)8-13-2-4-14(21)5-3-13/h2-7,9-11H,8H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide?
4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 495.03 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-fluoro-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 87145674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).