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

C25H35N3O6S2 — CID 133244713

IUPAC2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
SMILESCc1ccc(C)c(N(C(C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C25H35N3O6S2/c1-19-8-9-20(2)24(18-19)28(35(4,30)31)21(3)25(29)26-14-17-34-22-10-12-23(13-11-22)36(32,33)27-15-6-5-7-16-27/h8-13,18,21H,5-7,14-17H2,1-4H3,(H,26,29)
InChIKeyYSEFWJGOZQKLEO-UHFFFAOYSA-N
MW537.70 g/mol
LogP2.83
Rot. Bonds10

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

2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide (PubChem CID 133244713) has the molecular formula C25H35N3O6S2 and a molecular weight of 537.70 g/mol. Its IUPAC name is 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
PubChem CID133244713
Molecular FormulaC25H35N3O6S2
Molecular Weight537.70 g/mol
Exact Mass537.20
IUPAC Name2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
SMILESCc1ccc(C)c(N(C(C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C25H35N3O6S2/c1-19-8-9-20(2)24(18-19)28(35(4,30)31)21(3)25(29)26-14-17-34-22-10-12-23(13-11-22)36(32,33)27-15-6-5-7-16-27/h8-13,18,21H,5-7,14-17H2,1-4H3,(H,26,29)
InChIKeyYSEFWJGOZQKLEO-UHFFFAOYSA-N
XLogP2.83
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 52.83
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

(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-(2-fluoro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133234708
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 125072329
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
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
CID 133234719
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]propanamide
CID 133234771
2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133234750
2-(3-methylphenoxy)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240632
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxypropyl)propanamide
CID 19061986
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 132667602

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide?
The IUPAC name of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide (CID 133244713) is 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide.
What is the SMILES notation for 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide?
The canonical SMILES for 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide is Cc1ccc(C)c(N(C(C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide?
The InChIKey is YSEFWJGOZQKLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6S2/c1-19-8-9-20(2)24(18-19)28(35(4,30)31)21(3)25(29)26-14-17-34-22-10-12-23(13-11-22)36(32,33)27-15-6-5-7-16-27/h8-13,18,21H,5-7,14-17H2,1-4H3,(H,26,29).
What are the key properties of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide?
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide has a molecular weight of 537.70 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide is sourced from PubChem (CID 133244713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).