4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide

C22H19Cl2FN2O3S2 — CID 46763529

IUPAC4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C22H19Cl2FN2O3S2/c23-18-7-4-8-20(25)17(18)14-31-12-11-26-22(28)15-9-10-21(19(24)13-15)27-32(29,30)16-5-2-1-3-6-16/h1-10,13,27H,11-12,14H2,(H,26,28)
InChIKeyKQRMPYWGVBJHHR-UHFFFAOYSA-N
MW513.44 g/mol
LogP5.60
Rot. Bonds9

About 4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide

4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 46763529) has the molecular formula C22H19Cl2FN2O3S2 and a molecular weight of 513.44 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide
PubChem CID46763529
Molecular FormulaC22H19Cl2FN2O3S2
Molecular Weight513.44 g/mol
Exact Mass512.02
IUPAC Name4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C22H19Cl2FN2O3S2/c23-18-7-4-8-20(25)17(18)14-31-12-11-26-22(28)15-9-10-21(19(24)13-15)27-32(29,30)16-5-2-1-3-6-16/h1-10,13,27H,11-12,14H2,(H,26,28)
InChIKeyKQRMPYWGVBJHHR-UHFFFAOYSA-N
XLogP5.60
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2174897
3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 43908652
4-(benzenesulfonamido)-3-chloro-N-(3-methylbutyl)benzamide
CID 99953455
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenylacetamide
CID 3486493
3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 92681539
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 2177989
4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 126335825
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635401
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 43910248
4-(benzenesulfonamido)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 39548091
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126033153
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126415670

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide (CID 46763529) is 4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide is O=C(NCCSCc1c(F)cccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of 4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is KQRMPYWGVBJHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN2O3S2/c23-18-7-4-8-20(25)17(18)14-31-12-11-26-22(28)15-9-10-21(19(24)13-15)27-32(29,30)16-5-2-1-3-6-16/h1-10,13,27H,11-12,14H2,(H,26,28).
What are the key properties of 4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide?
4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 513.44 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 46763529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).