4-chloro-N-(2,2,2-trichloro-1-thiophen-2-ylethyl)benzenesulfonamide

C12H9Cl4NO2S2 — CID 2848635

IUPAC4-chloro-N-(2,2,2-trichloro-1-thiophen-2-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NC(c1cccs1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C12H9Cl4NO2S2/c13-8-3-5-9(6-4-8)21(18,19)17-11(12(14,15)16)10-2-1-7-20-10/h1-7,11,17H
InChIKeyIMBIUPZKBAEJRG-UHFFFAOYSA-N
MW405.16 g/mol
LogP4.79
Rot. Bonds4

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

4-chloro-N-(2,2,2-trichloro-1-thiophen-2-ylethyl)benzenesulfonamide (PubChem CID 2848635) has the molecular formula C12H9Cl4NO2S2 and a molecular weight of 405.16 g/mol. Its IUPAC name is 4-chloro-N-(2,2,2-trichloro-1-thiophen-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,2,2-trichloro-1-thiophen-2-ylethyl)benzenesulfonamide
PubChem CID2848635
Molecular FormulaC12H9Cl4NO2S2
Molecular Weight405.16 g/mol
Exact Mass402.88
IUPAC Name4-chloro-N-(2,2,2-trichloro-1-thiophen-2-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NC(c1cccs1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C12H9Cl4NO2S2/c13-8-3-5-9(6-4-8)21(18,19)17-11(12(14,15)16)10-2-1-7-20-10/h1-7,11,17H
InChIKeyIMBIUPZKBAEJRG-UHFFFAOYSA-N
XLogP4.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.16
LogP ≤ 54.79
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

1-((4-Chlorophenyl)sulfonyl)-2-(2-thienyl)pyrrolidine
CID 2805672
(2S)-1-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 6919104
4-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]benzenesulfonamide
CID 141518719
4-chloro-N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 141519190
(2R)-1-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 6929479
2-(4-chlorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)ethanamine
CID 2820267
2-chloro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 3732014
5-chloro-N-(thiophen-2-ylmethyl)thiophene-2-sulfonamide
CID 3822285
4-chloro-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 4792768
3-chloro-4-fluoro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 25869464
4-chloro-N-(4-chlorophenyl)sulfonyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 44415277
N-[(2-chlorophenyl)methyl]thiophene-2-sulfonamide
CID 971284

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,2,2-trichloro-1-thiophen-2-ylethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,2,2-trichloro-1-thiophen-2-ylethyl)benzenesulfonamide (CID 2848635) is 4-chloro-N-(2,2,2-trichloro-1-thiophen-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,2,2-trichloro-1-thiophen-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,2,2-trichloro-1-thiophen-2-ylethyl)benzenesulfonamide is O=S(=O)(NC(c1cccs1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2,2,2-trichloro-1-thiophen-2-ylethyl)benzenesulfonamide?
The InChIKey is IMBIUPZKBAEJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl4NO2S2/c13-8-3-5-9(6-4-8)21(18,19)17-11(12(14,15)16)10-2-1-7-20-10/h1-7,11,17H.
What are the key properties of 4-chloro-N-(2,2,2-trichloro-1-thiophen-2-ylethyl)benzenesulfonamide?
4-chloro-N-(2,2,2-trichloro-1-thiophen-2-ylethyl)benzenesulfonamide has a molecular weight of 405.16 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 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-thiophen-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 2848635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).