2-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide

C20H27N3O3S2 — CID 15991427

IUPAC2-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1cccc(CSCCNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C20H27N3O3S2/c1-17-8-7-9-18(14-17)16-27-13-12-21-20(24)15-23(28(25,26)22(2)3)19-10-5-4-6-11-19/h4-11,14H,12-13,15-16H2,1-3H3,(H,21,24)
InChIKeyMPZZGVHCBKJSPJ-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.66
Rot. Bonds10

About 2-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide

2-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 15991427) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID15991427
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name2-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCc1cccc(CSCCNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C20H27N3O3S2/c1-17-8-7-9-18(14-17)16-27-13-12-21-20(24)15-23(28(25,26)22(2)3)19-10-5-4-6-11-19/h4-11,14H,12-13,15-16H2,1-3H3,(H,21,24)
InChIKeyMPZZGVHCBKJSPJ-UHFFFAOYSA-N
XLogP2.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.66
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-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 15991427) is 2-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide is Cc1cccc(CSCCNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1.
What is the InChIKey of 2-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is MPZZGVHCBKJSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-17-8-7-9-18(14-17)16-27-13-12-21-20(24)15-23(28(25,26)22(2)3)19-10-5-4-6-11-19/h4-11,14H,12-13,15-16H2,1-3H3,(H,21,24).
What are the key properties of 2-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 421.59 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(dimethylsulfamoyl)anilino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 15991427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).