2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide

C26H37N3O6S2 — CID 133234719

IUPAC2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
SMILESCCC(C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O6S2/c1-5-25(29(36(4,31)32)22-18-20(2)17-21(3)19-22)26(30)27-13-16-35-23-9-11-24(12-10-23)37(33,34)28-14-7-6-8-15-28/h9-12,17-19,25H,5-8,13-16H2,1-4H3,(H,27,30)
InChIKeyGUXKLJPGVKXROQ-UHFFFAOYSA-N
MW551.73 g/mol
LogP3.22
Rot. Bonds11

About 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide

2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide (PubChem CID 133234719) has the molecular formula C26H37N3O6S2 and a molecular weight of 551.73 g/mol. Its IUPAC name is 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
PubChem CID133234719
Molecular FormulaC26H37N3O6S2
Molecular Weight551.73 g/mol
Exact Mass551.21
IUPAC Name2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
SMILESCCC(C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O6S2/c1-5-25(29(36(4,31)32)22-18-20(2)17-21(3)19-22)26(30)27-13-16-35-23-9-11-24(12-10-23)37(33,34)28-14-7-6-8-15-28/h9-12,17-19,25H,5-8,13-16H2,1-4H3,(H,27,30)
InChIKeyGUXKLJPGVKXROQ-UHFFFAOYSA-N
XLogP3.22
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.73
LogP ≤ 53.22
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-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
CID 133234734
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133244713
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 125072329
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 125071297
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240716
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240721
2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133244711
(2S)-2-[methyl(methylsulfonyl)amino]-2-phenyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]acetamide
CID 125072002
2-(3-methylphenoxy)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240632
2-(3,5-dimethylphenoxy)-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]butanamide
CID 133234913
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133234708
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
CID 133240470

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide?
The IUPAC name of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide (CID 133234719) is 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide.
What is the SMILES notation for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide?
The canonical SMILES for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide is CCC(C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide?
The InChIKey is GUXKLJPGVKXROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S2/c1-5-25(29(36(4,31)32)22-18-20(2)17-21(3)19-22)26(30)27-13-16-35-23-9-11-24(12-10-23)37(33,34)28-14-7-6-8-15-28/h9-12,17-19,25H,5-8,13-16H2,1-4H3,(H,27,30).
What are the key properties of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide?
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide has a molecular weight of 551.73 g/mol, XLogP of 3.22, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide is sourced from PubChem (CID 133234719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).