N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide

C16H15Cl3N2O2S2 — CID 11189825

IUPACN-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide
SMILESCC(=S)NC(NS(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)c1ccccc1
InChIInChI=1S/C16H15Cl3N2O2S2/c1-11(24)20-15(16(18,19)12-5-3-2-4-6-12)21-25(22,23)14-9-7-13(17)8-10-14/h2-10,15,21H,1H3,(H,20,24)
InChIKeyGDVPNJIPIHXVMM-UHFFFAOYSA-N
MW437.80 g/mol
LogP4.21
Rot. Bonds6

About N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide

N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide (PubChem CID 11189825) has the molecular formula C16H15Cl3N2O2S2 and a molecular weight of 437.80 g/mol. Its IUPAC name is N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide.

Molecular Properties

Compound NameN-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide
PubChem CID11189825
Molecular FormulaC16H15Cl3N2O2S2
Molecular Weight437.80 g/mol
Exact Mass435.96
IUPAC NameN-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide
SMILESCC(=S)NC(NS(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)c1ccccc1
InChIInChI=1S/C16H15Cl3N2O2S2/c1-11(24)20-15(16(18,19)12-5-3-2-4-6-12)21-25(22,23)14-9-7-13(17)8-10-14/h2-10,15,21H,1H3,(H,20,24)
InChIKeyGDVPNJIPIHXVMM-UHFFFAOYSA-N
XLogP4.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.80
LogP ≤ 54.21
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-[2,2,2-trichloro-1-[(4-chlorophenyl)sulfonylamino]ethyl]ethanedithioamide
CID 102055098
4-chloro-N-[2,2-dichloro-1-(4-chlorophenoxy)-2-phenylethyl]benzenesulfonamide
CID 54771421
4-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzenesulfonamide
CID 3745238
N-[2,2-dichloro-2-phenyl-1-(pyridin-2-ylamino)ethyl]-4-methylbenzenesulfonamide
CID 71600510
4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 10471593
N-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide
CID 71600641
N,N'-bis[1-(benzenesulfonamido)-2,2,2-trichloroethyl]ethanedithioamide;tris(N,N-dimethylformamide)
CID 139243370
2-[(4-chlorophenyl)sulfonylamino]-N-phenylpropanamide
CID 50740302
4-chloro-N-[(1S)-1-(2-hydroxyphenyl)ethyl]benzenesulfonamide
CID 66978868
1-(4-chlorophenyl)sulfonyl-3-(2-phenylpropan-2-yl)urea
CID 134113081
4-chloro-N-(5-fluoro-5-methyl-2-oxohexan-3-yl)benzenesulfonamide
CID 59000938
N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide
CID 102434392

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide?
The IUPAC name of N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide (CID 11189825) is N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide.
What is the SMILES notation for N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide?
The canonical SMILES for N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide is CC(=S)NC(NS(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)c1ccccc1.
What is the InChIKey of N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide?
The InChIKey is GDVPNJIPIHXVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3N2O2S2/c1-11(24)20-15(16(18,19)12-5-3-2-4-6-12)21-25(22,23)14-9-7-13(17)8-10-14/h2-10,15,21H,1H3,(H,20,24).
What are the key properties of N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide?
N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide has a molecular weight of 437.80 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide is sourced from PubChem (CID 11189825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).