2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide

C28H35ClN2O3S2 — CID 4221931

IUPAC2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H35ClN2O3S2/c1-36(33,34)31(18-27(32)30-10-11-35-19-23-4-2-3-5-26(23)29)25-8-6-24(7-9-25)28-15-20-12-21(16-28)14-22(13-20)17-28/h2-9,20-22H,10-19H2,1H3,(H,30,32)
InChIKeyJFHSIADHCWPLOM-UHFFFAOYSA-N
MW547.19 g/mol
LogP5.62
Rot. Bonds10

About 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 4221931) has the molecular formula C28H35ClN2O3S2 and a molecular weight of 547.19 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID4221931
Molecular FormulaC28H35ClN2O3S2
Molecular Weight547.19 g/mol
Exact Mass546.18
IUPAC Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H35ClN2O3S2/c1-36(33,34)31(18-27(32)30-10-11-35-19-23-4-2-3-5-26(23)29)25-8-6-24(7-9-25)28-15-20-12-21(16-28)14-22(13-20)17-28/h2-9,20-22H,10-19H2,1H3,(H,30,32)
InChIKeyJFHSIADHCWPLOM-UHFFFAOYSA-N
XLogP5.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.19
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide (CID 4221931) is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide is CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is JFHSIADHCWPLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O3S2/c1-36(33,34)31(18-27(32)30-10-11-35-19-23-4-2-3-5-26(23)29)25-8-6-24(7-9-25)28-15-20-12-21(16-28)14-22(13-20)17-28/h2-9,20-22H,10-19H2,1H3,(H,30,32).
What are the key properties of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide?
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 547.19 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 4221931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).