N'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide

C10H9Cl4N3O2S3 — CID 102055098

IUPACN'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide
SMILESNC(=S)C(=S)NC(NS(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H9Cl4N3O2S3/c11-5-1-3-6(4-2-5)22(18,19)17-9(10(12,13)14)16-8(21)7(15)20/h1-4,9,17H,(H2,15,20)(H,16,21)
InChIKeyZYZGPSCLRICCJR-UHFFFAOYSA-N
MW441.21 g/mol
LogP2.52
Rot. Bonds4

About N'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide

N'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide (PubChem CID 102055098) has the molecular formula C10H9Cl4N3O2S3 and a molecular weight of 441.21 g/mol. Its IUPAC name is N'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide.

Molecular Properties

Compound NameN'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide
PubChem CID102055098
Molecular FormulaC10H9Cl4N3O2S3
Molecular Weight441.21 g/mol
Exact Mass438.86
IUPAC NameN'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide
SMILESNC(=S)C(=S)NC(NS(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H9Cl4N3O2S3/c11-5-1-3-6(4-2-5)22(18,19)17-9(10(12,13)14)16-8(21)7(15)20/h1-4,9,17H,(H2,15,20)(H,16,21)
InChIKeyZYZGPSCLRICCJR-UHFFFAOYSA-N
XLogP2.52
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.21
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide
CID 3745238
N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide
CID 11189825
N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide)
CID 139243370
2-hydroxy-5-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]benzamide
CID 15526171
2-[(4-chlorophenyl)sulfonylamino]-2-phenylacetamide
CID 16604920
2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide
CID 61124089
2-(4-chloro-2-methylphenoxy)-N-[2,2,2-trichloro-1-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 3802786
4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 10471593
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
4-chloro-N-(1-hydroxy-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 21078717
3-amino-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 18328781
N-(2-amino-1,2-diphenylethyl)-4-chlorobenzenesulfonamide
CID 23443554

Frequently Asked Questions

What is the IUPAC name of N'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide?
The IUPAC name of N'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide (CID 102055098) is N'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide.
What is the SMILES notation for N'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide?
The canonical SMILES for N'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide is NC(=S)C(=S)NC(NS(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide?
The InChIKey is ZYZGPSCLRICCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl4N3O2S3/c11-5-1-3-6(4-2-5)22(18,19)17-9(10(12,13)14)16-8(21)7(15)20/h1-4,9,17H,(H2,15,20)(H,16,21).
What are the key properties of N'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide?
N'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide has a molecular weight of 441.21 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide is sourced from PubChem (CID 102055098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).