4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide

C13H6BrClF2N2O2S3 — CID 11167349

IUPAC4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(-c2sccc2Cl)cs1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C13H6BrClF2N2O2S3/c14-6-3-9(17)11(4-8(6)16)24(20,21)19-13-18-10(5-23-13)12-7(15)1-2-22-12/h1-5H,(H,18,19)
InChIKeyAMTZPKVOGGMRFE-UHFFFAOYSA-N
MW471.76 g/mol
LogP5.37
Rot. Bonds4

About 4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide

4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide (PubChem CID 11167349) has the molecular formula C13H6BrClF2N2O2S3 and a molecular weight of 471.76 g/mol. Its IUPAC name is 4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide
PubChem CID11167349
Molecular FormulaC13H6BrClF2N2O2S3
Molecular Weight471.76 g/mol
Exact Mass469.84
IUPAC Name4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(-c2sccc2Cl)cs1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C13H6BrClF2N2O2S3/c14-6-3-9(17)11(4-8(6)16)24(20,21)19-13-18-10(5-23-13)12-7(15)1-2-22-12/h1-5H,(H,18,19)
InChIKeyAMTZPKVOGGMRFE-UHFFFAOYSA-N
XLogP5.37
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.76
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide (CID 11167349) is 4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide is O=S(=O)(Nc1nc(-c2sccc2Cl)cs1)c1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide?
The InChIKey is AMTZPKVOGGMRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClF2N2O2S3/c14-6-3-9(17)11(4-8(6)16)24(20,21)19-13-18-10(5-23-13)12-7(15)1-2-22-12/h1-5H,(H,18,19).
What are the key properties of 4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide?
4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide has a molecular weight of 471.76 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(3-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 11167349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).