4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride

C10H8BrClF3NO3S — CID 122529547

IUPAC4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride
SMILESO=C(NCCc1cc(Br)ccc1S(=O)(=O)Cl)C(F)(F)F
InChIInChI=1S/C10H8BrClF3NO3S/c11-7-1-2-8(20(12,18)19)6(5-7)3-4-16-9(17)10(13,14)15/h1-2,5H,3-4H2,(H,16,17)
InChIKeyLTNZGMJVTLGIIN-UHFFFAOYSA-N
MW394.60 g/mol
LogP2.60
Rot. Bonds4

About 4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride

4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride (PubChem CID 122529547) has the molecular formula C10H8BrClF3NO3S and a molecular weight of 394.60 g/mol. Its IUPAC name is 4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride
PubChem CID122529547
Molecular FormulaC10H8BrClF3NO3S
Molecular Weight394.60 g/mol
Exact Mass392.90
IUPAC Name4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride
SMILESO=C(NCCc1cc(Br)ccc1S(=O)(=O)Cl)C(F)(F)F
InChIInChI=1S/C10H8BrClF3NO3S/c11-7-1-2-8(20(12,18)19)6(5-7)3-4-16-9(17)10(13,14)15/h1-2,5H,3-4H2,(H,16,17)
InChIKeyLTNZGMJVTLGIIN-UHFFFAOYSA-N
XLogP2.60
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
CID 11725534
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
propyl 2-(5-bromo-2-chlorosulfonylphenyl)acetate
CID 174888145
N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide
CID 108934898
N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537613
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]-4-methylpentanamide
CID 115157613
2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-methylpropanoic acid
CID 115128110
1-(7-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;N-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide;methane
CID 157475968
2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]acetamide
CID 22292772
5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65370282
N-[2-(4-bromophenyl)ethyl]-2,2-dimethylpropanamide
CID 4271588

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride?
The IUPAC name of 4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride (CID 122529547) is 4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride?
The canonical SMILES for 4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride is O=C(NCCc1cc(Br)ccc1S(=O)(=O)Cl)C(F)(F)F.
What is the InChIKey of 4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride?
The InChIKey is LTNZGMJVTLGIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClF3NO3S/c11-7-1-2-8(20(12,18)19)6(5-7)3-4-16-9(17)10(13,14)15/h1-2,5H,3-4H2,(H,16,17).
What are the key properties of 4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride?
4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride has a molecular weight of 394.60 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride is sourced from PubChem (CID 122529547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).