N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide

C10H10Br3NO5S — CID 22945090

IUPACN-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide
SMILESO=C(NCOCO)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1
InChIInChI=1S/C10H10Br3NO5S/c11-10(12,13)20(17,18)8-3-1-2-7(4-8)9(16)14-5-19-6-15/h1-4,15H,5-6H2,(H,14,16)
InChIKeySZHWAOFMDAHDMR-UHFFFAOYSA-N
MW495.97 g/mol
LogP1.91
Rot. Bonds5

About N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide

N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide (PubChem CID 22945090) has the molecular formula C10H10Br3NO5S and a molecular weight of 495.97 g/mol. Its IUPAC name is N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide
PubChem CID22945090
Molecular FormulaC10H10Br3NO5S
Molecular Weight495.97 g/mol
Exact Mass492.78
IUPAC NameN-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide
SMILESO=C(NCOCO)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1
InChIInChI=1S/C10H10Br3NO5S/c11-10(12,13)20(17,18)8-3-1-2-7(4-8)9(16)14-5-19-6-15/h1-4,15H,5-6H2,(H,14,16)
InChIKeySZHWAOFMDAHDMR-UHFFFAOYSA-N
XLogP1.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide
CID 164778871
3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 18717059
N-tert-butyl-3-(tribromomethylsulfonyl)benzamide
CID 164778887
2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid
CID 22944904
N-(2-bromopropyl)-3-methylsulfonylbenzamide
CID 114308747
4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid
CID 18717057
N-ethyl-3-sulfamoylbenzamide
CID 43089872
methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 103493340
N-(2-methoxyethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565687
methyl 2-[[3-(phenylsulfamoyl)benzoyl]amino]acetate
CID 163355301
N-(3-methoxy-2-methylpropyl)-3-sulfamoylbenzamide
CID 48630521
N-bromo-3-methylsulfonylbenzamide
CID 174925666

Frequently Asked Questions

What is the IUPAC name of N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide?
The IUPAC name of N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide (CID 22945090) is N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide.
What is the SMILES notation for N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide?
The canonical SMILES for N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide is O=C(NCOCO)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.
What is the InChIKey of N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide?
The InChIKey is SZHWAOFMDAHDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br3NO5S/c11-10(12,13)20(17,18)8-3-1-2-7(4-8)9(16)14-5-19-6-15/h1-4,15H,5-6H2,(H,14,16).
What are the key properties of N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide?
N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide has a molecular weight of 495.97 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide is sourced from PubChem (CID 22945090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).