1,1,1-tribromo-N-phenylmethanesulfonamide

C7H6Br3NO2S — CID 23576861

IUPAC1,1,1-tribromo-N-phenylmethanesulfonamide
SMILESO=S(=O)(Nc1ccccc1)C(Br)(Br)Br
InChIInChI=1S/C7H6Br3NO2S/c8-7(9,10)14(12,13)11-6-4-2-1-3-5-6/h1-5,11H
InChIKeyDYVWOVZUBSAFJH-UHFFFAOYSA-N
MW407.91 g/mol
LogP3.22
Rot. Bonds2

About 1,1,1-tribromo-N-phenylmethanesulfonamide

1,1,1-tribromo-N-phenylmethanesulfonamide (PubChem CID 23576861) has the molecular formula C7H6Br3NO2S and a molecular weight of 407.91 g/mol. Its IUPAC name is 1,1,1-tribromo-N-phenylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-tribromo-N-phenylmethanesulfonamide
PubChem CID23576861
Molecular FormulaC7H6Br3NO2S
Molecular Weight407.91 g/mol
Exact Mass404.77
IUPAC Name1,1,1-tribromo-N-phenylmethanesulfonamide
SMILESO=S(=O)(Nc1ccccc1)C(Br)(Br)Br
InChIInChI=1S/C7H6Br3NO2S/c8-7(9,10)14(12,13)11-6-4-2-1-3-5-6/h1-5,11H
InChIKeyDYVWOVZUBSAFJH-UHFFFAOYSA-N
XLogP3.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11564615
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CID 139179736
ethane;N-(methylsulfamoyl)aniline
CID 91119809
1,1-difluoro-2-hydroxy-N-phenylethanesulfonamide
CID 154485726
benzene;(sulfamoylamino)benzene
CID 174742453
phenylsulfamic acid
CID 160771078
CID 23176875
CID 23176875
4-chloro-N-phenylbenzenesulfonamide;ethane
CID 91229233
N-(triphenyl-λ4-sulfanyl)aniline
CID 175159500
aniline;N-phenylmethanesulfonamide
CID 157318284
phenylsulfamoylformic acid
CID 57244146

Frequently Asked Questions

What is the IUPAC name of 1,1,1-tribromo-N-phenylmethanesulfonamide?
The IUPAC name of 1,1,1-tribromo-N-phenylmethanesulfonamide (CID 23576861) is 1,1,1-tribromo-N-phenylmethanesulfonamide.
What is the SMILES notation for 1,1,1-tribromo-N-phenylmethanesulfonamide?
The canonical SMILES for 1,1,1-tribromo-N-phenylmethanesulfonamide is O=S(=O)(Nc1ccccc1)C(Br)(Br)Br.
What is the InChIKey of 1,1,1-tribromo-N-phenylmethanesulfonamide?
The InChIKey is DYVWOVZUBSAFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br3NO2S/c8-7(9,10)14(12,13)11-6-4-2-1-3-5-6/h1-5,11H.
What are the key properties of 1,1,1-tribromo-N-phenylmethanesulfonamide?
1,1,1-tribromo-N-phenylmethanesulfonamide has a molecular weight of 407.91 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tribromo-N-phenylmethanesulfonamide is sourced from PubChem (CID 23576861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).