2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide

C23H33N3O6S2 — CID 133240470

IUPAC2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
SMILESCCC(C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H33N3O6S2/c1-7-22(26(33(6,28)29)19-9-8-17(2)18(3)16-19)23(27)24-14-15-32-20-10-12-21(13-11-20)34(30,31)25(4)5/h8-13,16,22H,7,14-15H2,1-6H3,(H,24,27)
InChIKeyLLYNEVZXLSPAOY-UHFFFAOYSA-N
MW511.67 g/mol
LogP2.29
Rot. Bonds11

About 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide (PubChem CID 133240470) has the molecular formula C23H33N3O6S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
PubChem CID133240470
Molecular FormulaC23H33N3O6S2
Molecular Weight511.67 g/mol
Exact Mass511.18
IUPAC Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
SMILESCCC(C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H33N3O6S2/c1-7-22(26(33(6,28)29)19-9-8-17(2)18(3)16-19)23(27)24-14-15-32-20-10-12-21(13-11-20)34(30,31)25(4)5/h8-13,16,22H,7,14-15H2,1-6H3,(H,24,27)
InChIKeyLLYNEVZXLSPAOY-UHFFFAOYSA-N
XLogP2.29
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(4-ethylphenoxy)ethyl]butanamide
CID 133229549
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
CID 133240550
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133229474
2-(4-fluoro-N-methylsulfonylanilino)-N-[2-(4-fluorophenoxy)ethyl]butanamide
CID 133229529
2-(3,4-dimethylphenoxy)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]propanamide
CID 133240516
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(3-chloro-4-methylphenoxy)ethyl]butanamide
CID 133245007
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133229475
(2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125071864
N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2-(3-methylphenoxy)butanamide
CID 133240484
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28575528
N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 133240541
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133252110

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide?
The IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide (CID 133240470) is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide.
What is the SMILES notation for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide?
The canonical SMILES for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide is CCC(C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide?
The InChIKey is LLYNEVZXLSPAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O6S2/c1-7-22(26(33(6,28)29)19-9-8-17(2)18(3)16-19)23(27)24-14-15-32-20-10-12-21(13-11-20)34(30,31)25(4)5/h8-13,16,22H,7,14-15H2,1-6H3,(H,24,27).
What are the key properties of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide?
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide has a molecular weight of 511.67 g/mol, XLogP of 2.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide is sourced from PubChem (CID 133240470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).