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

C21H15Cl4NO2S2 — CID 158357172

IUPACN-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(CC(=S)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H15Cl4NO2S2/c22-15-10-16(23)12-17(11-15)26-30(27,28)19-4-1-13(2-5-19)7-18(29)8-14-3-6-20(24)21(25)9-14/h1-6,9-12,26H,7-8H2
InChIKeyGTAFCPSAQZWAGO-UHFFFAOYSA-N
MW519.30 g/mol
LogP7.26
Rot. Bonds7

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

N-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide (PubChem CID 158357172) has the molecular formula C21H15Cl4NO2S2 and a molecular weight of 519.30 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide
PubChem CID158357172
Molecular FormulaC21H15Cl4NO2S2
Molecular Weight519.30 g/mol
Exact Mass516.93
IUPAC NameN-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(CC(=S)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H15Cl4NO2S2/c22-15-10-16(23)12-17(11-15)26-30(27,28)19-4-1-13(2-5-19)7-18(29)8-14-3-6-20(24)21(25)9-14/h1-6,9-12,26H,7-8H2
InChIKeyGTAFCPSAQZWAGO-UHFFFAOYSA-N
XLogP7.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.30
LogP ≤ 57.26
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-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide
CID 162264175
N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
CID 152959886
N-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide
CID 159911665
4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide
CID 147069506
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641
2-[4-[(3-chlorophenyl)sulfamoyl]phenyl]acetic acid
CID 43440440
2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide
CID 107588798
3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]propanoic acid
CID 9234830
N-(3,5-dichlorophenyl)-4-(methanesulfonamido)benzenesulfonamide
CID 1290637
3-chloro-N-(3,5-dichlorophenyl)-4-fluorobenzenesulfonamide
CID 3742158
2-(3,4-dichlorophenyl)-N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 17403515
2-cyano-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 17069573

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide?
The IUPAC name of N-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide (CID 158357172) is N-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide is O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(CC(=S)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide?
The InChIKey is GTAFCPSAQZWAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl4NO2S2/c22-15-10-16(23)12-17(11-15)26-30(27,28)19-4-1-13(2-5-19)7-18(29)8-14-3-6-20(24)21(25)9-14/h1-6,9-12,26H,7-8H2.
What are the key properties of N-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide?
N-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide has a molecular weight of 519.30 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide is sourced from PubChem (CID 158357172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).