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

C23H21Cl2NO2S2 — CID 162264175

IUPACN-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide
SMILESCCc1ccc(CC(=S)Cc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C23H21Cl2NO2S2/c1-2-16-3-5-17(6-4-16)13-20(29)14-18-7-10-21(11-8-18)30(27,28)26-19-9-12-22(24)23(25)15-19/h3-12,15,26H,2,13-14H2,1H3
InChIKeyZZQZBGSHRPSCRC-UHFFFAOYSA-N
MW478.47 g/mol
LogP6.51
Rot. Bonds8

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

N-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide (PubChem CID 162264175) has the molecular formula C23H21Cl2NO2S2 and a molecular weight of 478.47 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide
PubChem CID162264175
Molecular FormulaC23H21Cl2NO2S2
Molecular Weight478.47 g/mol
Exact Mass477.04
IUPAC NameN-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide
SMILESCCc1ccc(CC(=S)Cc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C23H21Cl2NO2S2/c1-2-16-3-5-17(6-4-16)13-20(29)14-18-7-10-21(11-8-18)30(27,28)26-19-9-12-22(24)23(25)15-19/h3-12,15,26H,2,13-14H2,1H3
InChIKeyZZQZBGSHRPSCRC-UHFFFAOYSA-N
XLogP6.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.51
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-(3-methylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide
CID 159911665
N-(3,5-dichlorophenyl)-4-[3-(3,4-dichlorophenyl)-2-sulfanylidenepropyl]benzenesulfonamide
CID 158357172
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-ethylbenzenesulfonamide
CID 3775544
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641
4-[3-(2,5-dichlorophenyl)-2-sulfanylidenepropyl]-N-phenylbenzenesulfonamide
CID 147069506
3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]propanoic acid
CID 9234830
N-[4-[(4-ethylphenyl)sulfamoyl]phenyl]acetamide
CID 798958
N-(3,4-dichlorophenyl)-4-fluorobenzenesulfonamide
CID 711099
4-ethyl-N-(4-iodophenyl)benzenesulfonamide
CID 1305687
ethyl N-[[2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]acetyl]amino]carbamate
CID 43002856
4-(2-chloroethyl)-N-(4-ethylphenyl)benzenesulfonamide
CID 28719478
N-(4-ethylphenyl)-4-propylbenzenesulfonamide
CID 22773839

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide (CID 162264175) is N-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide is CCc1ccc(CC(=S)Cc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide?
The InChIKey is ZZQZBGSHRPSCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO2S2/c1-2-16-3-5-17(6-4-16)13-20(29)14-18-7-10-21(11-8-18)30(27,28)26-19-9-12-22(24)23(25)15-19/h3-12,15,26H,2,13-14H2,1H3.
What are the key properties of N-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide?
N-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide has a molecular weight of 478.47 g/mol, XLogP of 6.51, 8 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-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide is sourced from PubChem (CID 162264175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).