4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide

C21H17Cl2NO2S2 — CID 147069506

IUPAC4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1)c1ccc(CC(=S)Cc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C21H17Cl2NO2S2/c22-17-8-11-21(23)16(13-17)14-19(27)12-15-6-9-20(10-7-15)28(25,26)24-18-4-2-1-3-5-18/h1-11,13,24H,12,14H2
InChIKeyBETKKIJFLXIJJL-UHFFFAOYSA-N
MW450.41 g/mol
LogP5.95
Rot. Bonds7

About 4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide

4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide (PubChem CID 147069506) has the molecular formula C21H17Cl2NO2S2 and a molecular weight of 450.41 g/mol. Its IUPAC name is 4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide
PubChem CID147069506
Molecular FormulaC21H17Cl2NO2S2
Molecular Weight450.41 g/mol
Exact Mass449.01
IUPAC Name4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1)c1ccc(CC(=S)Cc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C21H17Cl2NO2S2/c22-17-8-11-21(23)16(13-17)14-19(27)12-15-6-9-20(10-7-15)28(25,26)24-18-4-2-1-3-5-18/h1-11,13,24H,12,14H2
InChIKeyBETKKIJFLXIJJL-UHFFFAOYSA-N
XLogP5.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide
CID 158357172
2-(4-chlorophenyl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 4936631
N-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide
CID 162264175
2-[4-[(3-chlorophenyl)sulfamoyl]phenyl]acetic acid
CID 43440440
N-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide
CID 159911665
4-chloro-N-phenylbenzenesulfonamide;ethane
CID 91229233
N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
CID 152959886
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
N-[4-[(4-chlorophenyl)methylamino]phenyl]benzenesulfonamide
CID 112982611
2-[[4-(phenylsulfamoyl)phenyl]methyl]prop-2-enoic acid
CID 66675508
2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide
CID 79185295
2-(2-chlorophenyl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 18159807

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide (CID 147069506) is 4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide is O=S(=O)(Nc1ccccc1)c1ccc(CC(=S)Cc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide?
The InChIKey is BETKKIJFLXIJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO2S2/c22-17-8-11-21(23)16(13-17)14-19(27)12-15-6-9-20(10-7-15)28(25,26)24-18-4-2-1-3-5-18/h1-11,13,24H,12,14H2.
What are the key properties of 4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide?
4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide has a molecular weight of 450.41 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 147069506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).