4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide

C16H13BrN2O2S2 — CID 23603427

IUPAC4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1csc(-c2ccccc2)n1)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2S2/c17-13-6-8-15(9-7-13)23(20,21)18-10-14-11-22-16(19-14)12-4-2-1-3-5-12/h1-9,11,18H,10H2
InChIKeyHDGPTGSYBCATLL-UHFFFAOYSA-N
MW409.33 g/mol
LogP4.05
Rot. Bonds5

About 4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide

4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (PubChem CID 23603427) has the molecular formula C16H13BrN2O2S2 and a molecular weight of 409.33 g/mol. Its IUPAC name is 4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
PubChem CID23603427
Molecular FormulaC16H13BrN2O2S2
Molecular Weight409.33 g/mol
Exact Mass407.96
IUPAC Name4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1csc(-c2ccccc2)n1)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2S2/c17-13-6-8-15(9-7-13)23(20,21)18-10-14-11-22-16(19-14)12-4-2-1-3-5-12/h1-9,11,18H,10H2
InChIKeyHDGPTGSYBCATLL-UHFFFAOYSA-N
XLogP4.05
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (CID 23603427) is 4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is O=S(=O)(NCc1csc(-c2ccccc2)n1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is HDGPTGSYBCATLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2S2/c17-13-6-8-15(9-7-13)23(20,21)18-10-14-11-22-16(19-14)12-4-2-1-3-5-12/h1-9,11,18H,10H2.
What are the key properties of 4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 409.33 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 23603427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).