1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide

C12H12BrFN2O2S2 — CID 7518657

IUPAC1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide
SMILESO=S(=O)(CBr)NCCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H12BrFN2O2S2/c13-8-20(17,18)15-6-5-11-7-19-12(16-11)9-1-3-10(14)4-2-9/h1-4,7,15H,5-6,8H2
InChIKeyCLAOJXCCLRBJMB-UHFFFAOYSA-N
MW379.28 g/mol
LogP2.76
Rot. Bonds6

About 1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide

1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide (PubChem CID 7518657) has the molecular formula C12H12BrFN2O2S2 and a molecular weight of 379.28 g/mol. Its IUPAC name is 1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide
PubChem CID7518657
Molecular FormulaC12H12BrFN2O2S2
Molecular Weight379.28 g/mol
Exact Mass377.95
IUPAC Name1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide
SMILESO=S(=O)(CBr)NCCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H12BrFN2O2S2/c13-8-20(17,18)15-6-5-11-7-19-12(16-11)9-1-3-10(14)4-2-9/h1-4,7,15H,5-6,8H2
InChIKeyCLAOJXCCLRBJMB-UHFFFAOYSA-N
XLogP2.76
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]butane-1-sulfonamide
CID 110317219
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]propane-2-sulfonamide
CID 7518666
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 110317221
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]cyclopropanecarboxamide
CID 7518407
N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide
CID 51106179
3-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4-methoxybenzenesulfonamide
CID 7522047
2-(4-fluorophenyl)-4-propyl-1,3-thiazole
CID 115641443
N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-2-methoxyethanesulfonamide
CID 7530807
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-2-phenylethanesulfonamide
CID 7216713
N'-tert-butyl-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide
CID 7522183
2-methoxy-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]ethanesulfonamide
CID 110305114
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-phenylpropanamide
CID 7522122

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide (CID 7518657) is 1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide is O=S(=O)(CBr)NCCc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide?
The InChIKey is CLAOJXCCLRBJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2S2/c13-8-20(17,18)15-6-5-11-7-19-12(16-11)9-1-3-10(14)4-2-9/h1-4,7,15H,5-6,8H2.
What are the key properties of 1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide?
1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide has a molecular weight of 379.28 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 7518657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).