2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide

C21H27ClN2O4S — CID 133229385

IUPAC2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)C(C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H27ClN2O4S/c1-14-7-9-19(12-16(14)3)28-11-10-23-21(25)17(4)24(29(5,26)27)20-13-18(22)8-6-15(20)2/h6-9,12-13,17H,10-11H2,1-5H3,(H,23,25)
InChIKeyJDFPVTRRJFFPIJ-UHFFFAOYSA-N
MW438.98 g/mol
LogP3.61
Rot. Bonds8

About 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide (PubChem CID 133229385) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide
PubChem CID133229385
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)C(C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H27ClN2O4S/c1-14-7-9-19(12-16(14)3)28-11-10-23-21(25)17(4)24(29(5,26)27)20-13-18(22)8-6-15(20)2/h6-9,12-13,17H,10-11H2,1-5H3,(H,23,25)
InChIKeyJDFPVTRRJFFPIJ-UHFFFAOYSA-N
XLogP3.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide
CID 125088237
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 132671749
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[2-(4-propylphenoxy)ethyl]propanamide
CID 133229314
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 133185401
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide
CID 53281553
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165900
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(cyclohexylmethyl)propanamide
CID 125064270
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide
CID 43907862
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-methoxypropyl)propanamide
CID 53281554
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(3-propan-2-yloxypropyl)propanamide
CID 8991605
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218795
(2R)-N-[2-(4-chlorophenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 125057542

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide?
The IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide (CID 133229385) is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide?
The canonical SMILES for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide is Cc1ccc(OCCNC(=O)C(C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C.
What is the InChIKey of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide?
The InChIKey is JDFPVTRRJFFPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-14-7-9-19(12-16(14)3)28-11-10-23-21(25)17(4)24(29(5,26)27)20-13-18(22)8-6-15(20)2/h6-9,12-13,17H,10-11H2,1-5H3,(H,23,25).
What are the key properties of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide?
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide has a molecular weight of 438.98 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide is sourced from PubChem (CID 133229385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).