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

C21H14BrClN2O2S2 — CID 22912344

IUPAC4-[4-(4-bromophenyl)-2-(2-chlorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H14BrClN2O2S2/c22-15-9-5-13(6-10-15)19-20(14-7-11-16(12-8-14)29(24,26)27)28-21(25-19)17-3-1-2-4-18(17)23/h1-12H,(H2,24,26,27)
InChIKeyZAGUPRBQOVYWLD-UHFFFAOYSA-N
MW505.85 g/mol
LogP6.21
Rot. Bonds4

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

4-[4-(4-bromophenyl)-2-(2-chlorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 22912344) has the molecular formula C21H14BrClN2O2S2 and a molecular weight of 505.85 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-2-(2-chlorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-2-(2-chlorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID22912344
Molecular FormulaC21H14BrClN2O2S2
Molecular Weight505.85 g/mol
Exact Mass503.94
IUPAC Name4-[4-(4-bromophenyl)-2-(2-chlorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H14BrClN2O2S2/c22-15-9-5-13(6-10-15)19-20(14-7-11-16(12-8-14)29(24,26)27)28-21(25-19)17-3-1-2-4-18(17)23/h1-12H,(H2,24,26,27)
InChIKeyZAGUPRBQOVYWLD-UHFFFAOYSA-N
XLogP6.21
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.85
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-2-(2-chlorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-bromophenyl)-2-(2-chlorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide (CID 22912344) is 4-[4-(4-bromophenyl)-2-(2-chlorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-bromophenyl)-2-(2-chlorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-bromophenyl)-2-(2-chlorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[4-(4-bromophenyl)-2-(2-chlorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is ZAGUPRBQOVYWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClN2O2S2/c22-15-9-5-13(6-10-15)19-20(14-7-11-16(12-8-14)29(24,26)27)28-21(25-19)17-3-1-2-4-18(17)23/h1-12H,(H2,24,26,27).
What are the key properties of 4-[4-(4-bromophenyl)-2-(2-chlorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
4-[4-(4-bromophenyl)-2-(2-chlorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 505.85 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-2-(2-chlorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22912344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).