3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

C23H22Cl2N2O3S2 — CID 43908652

IUPAC3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccc(Cl)cc3)cc2Cl)cc1
InChIInChI=1S/C23H22Cl2N2O3S2/c1-16-2-9-20(10-3-16)32(29,30)27-22-11-6-18(14-21(22)25)23(28)26-12-13-31-15-17-4-7-19(24)8-5-17/h2-11,14,27H,12-13,15H2,1H3,(H,26,28)
InChIKeyRUBFPBARSCNEGW-UHFFFAOYSA-N
MW509.48 g/mol
LogP5.77
Rot. Bonds9

About 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 43908652) has the molecular formula C23H22Cl2N2O3S2 and a molecular weight of 509.48 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID43908652
Molecular FormulaC23H22Cl2N2O3S2
Molecular Weight509.48 g/mol
Exact Mass508.04
IUPAC Name3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccc(Cl)cc3)cc2Cl)cc1
InChIInChI=1S/C23H22Cl2N2O3S2/c1-16-2-9-20(10-3-16)32(29,30)27-22-11-6-18(14-21(22)25)23(28)26-12-13-31-15-17-4-7-19(24)8-5-17/h2-11,14,27H,12-13,15H2,1H3,(H,26,28)
InChIKeyRUBFPBARSCNEGW-UHFFFAOYSA-N
XLogP5.77
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 55.77
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

3-chloro-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 92681539
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 126412821
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
N-butyl-3-chloro-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 99950233
3-chloro-N-(3-methylbutyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 28632726
3-chloro-N-[2-(4-methylphenoxy)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 46770016
4-(benzenesulfonamido)-3-chloro-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 46763529
4-(benzenesulfonamido)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 39548091
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28567614
4-(benzenesulfonamido)-2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 92679565
3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 3949074
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide
CID 3691237

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 43908652) is 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccc(Cl)cc3)cc2Cl)cc1.
What is the InChIKey of 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is RUBFPBARSCNEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3S2/c1-16-2-9-20(10-3-16)32(29,30)27-22-11-6-18(14-21(22)25)23(28)26-12-13-31-15-17-4-7-19(24)8-5-17/h2-11,14,27H,12-13,15H2,1H3,(H,26,28).
What are the key properties of 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 509.48 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 43908652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).