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

C24H20BrFN2O2S2 — CID 22912161

IUPAC4-[2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2sc(CCCc3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20BrFN2O2S2/c25-19-10-4-16(5-11-19)2-1-3-22-28-23(17-6-12-20(26)13-7-17)24(31-22)18-8-14-21(15-9-18)32(27,29)30/h4-15H,1-3H2,(H2,27,29,30)
InChIKeyNZNDMZSCQAUYIC-UHFFFAOYSA-N
MW531.47 g/mol
LogP6.20
Rot. Bonds7

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

4-[2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 22912161) has the molecular formula C24H20BrFN2O2S2 and a molecular weight of 531.47 g/mol. Its IUPAC name is 4-[2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID22912161
Molecular FormulaC24H20BrFN2O2S2
Molecular Weight531.47 g/mol
Exact Mass530.01
IUPAC Name4-[2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2sc(CCCc3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20BrFN2O2S2/c25-19-10-4-16(5-11-19)2-1-3-22-28-23(17-6-12-20(26)13-7-17)24(31-22)18-8-14-21(15-9-18)32(27,29)30/h4-15H,1-3H2,(H2,27,29,30)
InChIKeyNZNDMZSCQAUYIC-UHFFFAOYSA-N
XLogP6.20
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide (CID 22912161) is 4-[2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2sc(CCCc3ccc(Br)cc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is NZNDMZSCQAUYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN2O2S2/c25-19-10-4-16(5-11-19)2-1-3-22-28-23(17-6-12-20(26)13-7-17)24(31-22)18-8-14-21(15-9-18)32(27,29)30/h4-15H,1-3H2,(H2,27,29,30).
What are the key properties of 4-[2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
4-[2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 531.47 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-bromophenyl)propyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22912161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).