2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide

C22H27Cl2N3O6S2 — CID 133240721

IUPAC2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
SMILESCC(C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H27Cl2N3O6S2/c1-16(27(34(2,29)30)17-5-10-20(23)21(24)15-17)22(28)25-11-14-33-18-6-8-19(9-7-18)35(31,32)26-12-3-4-13-26/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,28)
InChIKeyRRCZVYLCOSOLHG-UHFFFAOYSA-N
MW564.51 g/mol
LogP3.13
Rot. Bonds10

About 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide

2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide (PubChem CID 133240721) has the molecular formula C22H27Cl2N3O6S2 and a molecular weight of 564.51 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
PubChem CID133240721
Molecular FormulaC22H27Cl2N3O6S2
Molecular Weight564.51 g/mol
Exact Mass563.07
IUPAC Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
SMILESCC(C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H27Cl2N3O6S2/c1-16(27(34(2,29)30)17-5-10-20(23)21(24)15-17)22(28)25-11-14-33-18-6-8-19(9-7-18)35(31,32)26-12-3-4-13-26/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,28)
InChIKeyRRCZVYLCOSOLHG-UHFFFAOYSA-N
XLogP3.13
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.51
LogP ≤ 53.13
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-chloro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133244711
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 125072329
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]propanamide
CID 133234771
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133244713
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 132667602
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133234708
(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
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide
CID 125078154
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]butanamide
CID 133234719
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 126325887
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 133252039

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide?
The IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide (CID 133240721) is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide is CC(C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide?
The InChIKey is RRCZVYLCOSOLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O6S2/c1-16(27(34(2,29)30)17-5-10-20(23)21(24)15-17)22(28)25-11-14-33-18-6-8-19(9-7-18)35(31,32)26-12-3-4-13-26/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,28).
What are the key properties of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide?
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide has a molecular weight of 564.51 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide is sourced from PubChem (CID 133240721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).