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

C22H19Cl2NO2S2 — CID 159911665

IUPACN-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide
SMILESCc1cccc(CC(=S)Cc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C22H19Cl2NO2S2/c1-15-3-2-4-17(11-15)13-19(28)12-16-5-8-20(9-6-16)29(26,27)25-18-7-10-21(23)22(24)14-18/h2-11,14,25H,12-13H2,1H3
InChIKeyNXGHMCGLMMAFKR-UHFFFAOYSA-N
MW464.44 g/mol
LogP6.26
Rot. Bonds7

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

N-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide (PubChem CID 159911665) has the molecular formula C22H19Cl2NO2S2 and a molecular weight of 464.44 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide
PubChem CID159911665
Molecular FormulaC22H19Cl2NO2S2
Molecular Weight464.44 g/mol
Exact Mass463.02
IUPAC NameN-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide
SMILESCc1cccc(CC(=S)Cc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C22H19Cl2NO2S2/c1-15-3-2-4-17(11-15)13-19(28)12-16-5-8-20(9-6-16)29(26,27)25-18-7-10-21(23)22(24)14-18/h2-11,14,25H,12-13H2,1H3
InChIKeyNXGHMCGLMMAFKR-UHFFFAOYSA-N
XLogP6.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 56.26
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-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide
CID 158357172
3-(3,4-dichlorophenyl)sulfonyl-N-(3-methylphenyl)benzenesulfonamide
CID 1101032
2-chloro-N-[(3-methylphenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 46772238
4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide
CID 147069506
N-(3,5-dichlorophenyl)-4-[2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
CID 152959886
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 22202667
3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]propanoic acid
CID 9234830
1-[3-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)urea
CID 70667544
2-chloro-N-(3,4-dichlorophenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 46778231
2,5-dichloro-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 989106

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide (CID 159911665) is N-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide is Cc1cccc(CC(=S)Cc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide?
The InChIKey is NXGHMCGLMMAFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO2S2/c1-15-3-2-4-17(11-15)13-19(28)12-16-5-8-20(9-6-16)29(26,27)25-18-7-10-21(23)22(24)14-18/h2-11,14,25H,12-13H2,1H3.
What are the key properties of N-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide?
N-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide has a molecular weight of 464.44 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[3-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide is sourced from PubChem (CID 159911665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).