N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide)

C27H37Cl6N7O7S4 — CID 139243370

IUPACN,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide)
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.O=S(=O)(NC(NC(=S)C(=S)NC(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C18H16Cl6N4O4S4.3C3H7NO/c19-17(20,21)15(27-35(29,30)11-7-3-1-4-8-11)25-13(33)14(34)26-16(18(22,23)24)28-36(31,32)12-9-5-2-6-10-12;3*1-4(2)3-5/h1-10,15-16,27-28H,(H,25,33)(H,26,34);3*3H,1-2H3
InChIKeyXLZXASACJXAFSW-UHFFFAOYSA-N
MW912.62 g/mol
LogP3.28
Rot. Bonds11

About N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide)

N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide) (PubChem CID 139243370) has the molecular formula C27H37Cl6N7O7S4 and a molecular weight of 912.62 g/mol. Its IUPAC name is N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide).

Molecular Properties

Compound NameN,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide)
PubChem CID139243370
Molecular FormulaC27H37Cl6N7O7S4
Molecular Weight912.62 g/mol
Exact Mass908.98
IUPAC NameN,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide)
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.O=S(=O)(NC(NC(=S)C(=S)NC(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C18H16Cl6N4O4S4.3C3H7NO/c19-17(20,21)15(27-35(29,30)11-7-3-1-4-8-11)25-13(33)14(34)26-16(18(22,23)24)28-36(31,32)12-9-5-2-6-10-12;3*1-4(2)3-5/h1-10,15-16,27-28H,(H,25,33)(H,26,34);3*3H,1-2H3
InChIKeyXLZXASACJXAFSW-UHFFFAOYSA-N
XLogP3.28
TPSA177.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500912.62
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide) with MolForge

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Related Compounds

N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide
CID 11189825
N-(2,2,2-trichloro-1-phenylethyl)benzenesulfonamide
CID 11760285
[1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate
CID 3068217
[benzenesulfonamido(phosphono)methyl]phosphonic acid
CID 10068042
(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 13293571
N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 1252396
N-(3-oxobutan-2-yl)benzenesulfonamide
CID 64994182
2-(benzenesulfonamido)-N-propan-2-ylpropanamide
CID 3279426
N-(2,2,2-trichloro-1-prop-2-enoxyethyl)benzenesulfonamide
CID 15312074
N-(1-oxopentan-2-yl)benzenesulfonamide
CID 174520678
(2R)-2-(benzenesulfonamido)propanamide
CID 970705

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide)?
The IUPAC name of N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide) (CID 139243370) is N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide).
What is the SMILES notation for N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide)?
The canonical SMILES for N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide) is CN(C)C=O.CN(C)C=O.CN(C)C=O.O=S(=O)(NC(NC(=S)C(=S)NC(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide)?
The InChIKey is XLZXASACJXAFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl6N4O4S4.3C3H7NO/c19-17(20,21)15(27-35(29,30)11-7-3-1-4-8-11)25-13(33)14(34)26-16(18(22,23)24)28-36(31,32)12-9-5-2-6-10-12;3*1-4(2)3-5/h1-10,15-16,27-28H,(H,25,33)(H,26,34);3*3H,1-2H3.
What are the key properties of N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide)?
N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide) has a molecular weight of 912.62 g/mol, XLogP of 3.28, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide) is sourced from PubChem (CID 139243370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).