3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide

C10H7Br3F3NO3S — CID 18717059

IUPAC3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1
InChIInChI=1S/C10H7Br3F3NO3S/c11-10(12,13)21(19,20)7-3-1-2-6(4-7)8(18)17-5-9(14,15)16/h1-4H,5H2,(H,17,18)
InChIKeyMODPBFJWIOWQQX-UHFFFAOYSA-N
MW517.94 g/mol
LogP3.55
Rot. Bonds3

About 3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide

3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 18717059) has the molecular formula C10H7Br3F3NO3S and a molecular weight of 517.94 g/mol. Its IUPAC name is 3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID18717059
Molecular FormulaC10H7Br3F3NO3S
Molecular Weight517.94 g/mol
Exact Mass514.76
IUPAC Name3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1
InChIInChI=1S/C10H7Br3F3NO3S/c11-10(12,13)21(19,20)7-3-1-2-6(4-7)8(18)17-5-9(14,15)16/h1-4H,5H2,(H,17,18)
InChIKeyMODPBFJWIOWQQX-UHFFFAOYSA-N
XLogP3.55
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.94
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-amino-2-methylpropyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119988475
N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide
CID 22945090
3-[(2-bromophenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 60532880
3-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119991864
3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105575
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105522
N-tert-butyl-3-(tribromomethylsulfonyl)benzamide
CID 164778887
3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide
CID 164778871
3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 60533253
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 37064206
3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55879590
3-[(2-amino-2-cyclopropylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 120582622

Frequently Asked Questions

What is the IUPAC name of 3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide (CID 18717059) is 3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.
What is the InChIKey of 3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is MODPBFJWIOWQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br3F3NO3S/c11-10(12,13)21(19,20)7-3-1-2-6(4-7)8(18)17-5-9(14,15)16/h1-4H,5H2,(H,17,18).
What are the key properties of 3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide?
3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 517.94 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 18717059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).