2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide

C23H30ClN3O6S2 — CID 133244711

IUPAC2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
SMILESCC(C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O6S2/c1-18(27(34(2,29)30)20-8-6-7-19(24)17-20)23(28)25-13-16-33-21-9-11-22(12-10-21)35(31,32)26-14-4-3-5-15-26/h6-12,17-18H,3-5,13-16H2,1-2H3,(H,25,28)
InChIKeyRWWBKLPHZCVEGK-UHFFFAOYSA-N
MW544.10 g/mol
LogP2.86
Rot. Bonds10

About 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide

2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide (PubChem CID 133244711) has the molecular formula C23H30ClN3O6S2 and a molecular weight of 544.10 g/mol. Its IUPAC name is 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
PubChem CID133244711
Molecular FormulaC23H30ClN3O6S2
Molecular Weight544.10 g/mol
Exact Mass543.13
IUPAC Name2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
SMILESCC(C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H30ClN3O6S2/c1-18(27(34(2,29)30)20-8-6-7-19(24)17-20)23(28)25-13-16-33-21-9-11-22(12-10-21)35(31,32)26-14-4-3-5-15-26/h6-12,17-18H,3-5,13-16H2,1-2H3,(H,25,28)
InChIKeyRWWBKLPHZCVEGK-UHFFFAOYSA-N
XLogP2.86
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.10
LogP ≤ 52.86
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-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240721
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 125072329
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133244713
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133234708
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]propanamide
CID 133234771
(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-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
CID 133234719
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 132667602
2-(3-chloro-N-methylsulfonylanilino)-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 133220477
(2S)-2-[methyl(methylsulfonyl)amino]-2-phenyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]acetamide
CID 125072002
N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 133240541

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide?
The IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide (CID 133244711) is 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide.
What is the SMILES notation for 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide?
The canonical SMILES for 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide is CC(C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide?
The InChIKey is RWWBKLPHZCVEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O6S2/c1-18(27(34(2,29)30)20-8-6-7-19(24)17-20)23(28)25-13-16-33-21-9-11-22(12-10-21)35(31,32)26-14-4-3-5-15-26/h6-12,17-18H,3-5,13-16H2,1-2H3,(H,25,28).
What are the key properties of 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide?
2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide has a molecular weight of 544.10 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide is sourced from PubChem (CID 133244711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).