4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide

C8H7Cl4NO3S — CID 3745238

IUPAC4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(NC(O)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C8H7Cl4NO3S/c9-5-1-3-6(4-2-5)17(15,16)13-7(14)8(10,11)12/h1-4,7,13-14H
InChIKeyXWQGLADYHNQVGZ-UHFFFAOYSA-N
MW339.03 g/mol
LogP2.31
Rot. Bonds3

About 4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide

4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide (PubChem CID 3745238) has the molecular formula C8H7Cl4NO3S and a molecular weight of 339.03 g/mol. Its IUPAC name is 4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide
PubChem CID3745238
Molecular FormulaC8H7Cl4NO3S
Molecular Weight339.03 g/mol
Exact Mass336.89
IUPAC Name4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(NC(O)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C8H7Cl4NO3S/c9-5-1-3-6(4-2-5)17(15,16)13-7(14)8(10,11)12/h1-4,7,13-14H
InChIKeyXWQGLADYHNQVGZ-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.03
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 10471593
N'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide
CID 102055098
4-chloro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 21078717
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240
4-chloro-N-[(1S)-1-(2-hydroxyphenyl)ethyl]benzenesulfonamide
CID 66978868
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide
CID 59000938
2-[(4-chlorophenyl)sulfonylamino]-2-phenylacetamide
CID 16604920
3-chloro-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 21236350
N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide
CID 11189825
4-chloro-N-[2,2-dichloro-1-(4-chlorophenoxy)-2-phenylethyl]benzenesulfonamide
CID 54771421
sodium;4-chloro-N-[(2R)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide;sulfuric acid
CID 87609755

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide (CID 3745238) is 4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide is O=S(=O)(NC(O)C(Cl)(Cl)Cl)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide?
The InChIKey is XWQGLADYHNQVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl4NO3S/c9-5-1-3-6(4-2-5)17(15,16)13-7(14)8(10,11)12/h1-4,7,13-14H.
What are the key properties of 4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide?
4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide has a molecular weight of 339.03 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 3745238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).