2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide

C19H22Cl2N2O4S2 — CID 2279758

IUPAC2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C19H22Cl2N2O4S2/c1-27-18-8-7-16(11-17(18)21)23(29(2,25)26)12-19(24)22-9-10-28-13-14-3-5-15(20)6-4-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24)
InChIKeyXDTVUBBOGMRLBD-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.82
Rot. Bonds10

About 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 2279758) has the molecular formula C19H22Cl2N2O4S2 and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID2279758
Molecular FormulaC19H22Cl2N2O4S2
Molecular Weight477.44 g/mol
Exact Mass476.04
IUPAC Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C19H22Cl2N2O4S2/c1-27-18-8-7-16(11-17(18)21)23(29(2,25)26)12-19(24)22-9-10-28-13-14-3-5-15(20)6-4-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24)
InChIKeyXDTVUBBOGMRLBD-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide (CID 2279758) is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide is COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is XDTVUBBOGMRLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O4S2/c1-27-18-8-7-16(11-17(18)21)23(29(2,25)26)12-19(24)22-9-10-28-13-14-3-5-15(20)6-4-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24).
What are the key properties of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 477.44 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 2279758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).