2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide

C22H30N2O4S — CID 133165892

IUPAC2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
SMILESCc1ccc(N(C(C)C(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H30N2O4S/c1-15-10-11-20(14-17(15)3)24(29(6,26)27)19(5)22(25)23-12-13-28-21-9-7-8-16(2)18(21)4/h7-11,14,19H,12-13H2,1-6H3,(H,23,25)
InChIKeyZRDAUBMLPRAPMU-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.27
Rot. Bonds8

About 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide (PubChem CID 133165892) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
PubChem CID133165892
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
SMILESCc1ccc(N(C(C)C(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H30N2O4S/c1-15-10-11-20(14-17(15)3)24(29(6,26)27)19(5)22(25)23-12-13-28-21-9-7-8-16(2)18(21)4/h7-11,14,19H,12-13H2,1-6H3,(H,23,25)
InChIKeyZRDAUBMLPRAPMU-UHFFFAOYSA-N
XLogP3.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.27
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

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 133185468
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 133165891
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165986
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133165887
(2R)-N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 125081967
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]propanamide
CID 133166037
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165900
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]propanamide
CID 3610388
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 2973790
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethoxypropyl)propanamide
CID 126412397
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide
CID 133165997
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
CID 126387463

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide?
The IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide (CID 133165892) is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide.
What is the SMILES notation for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide?
The canonical SMILES for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide is Cc1ccc(N(C(C)C(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)cc1C.
What is the InChIKey of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide?
The InChIKey is ZRDAUBMLPRAPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-15-10-11-20(14-17(15)3)24(29(6,26)27)19(5)22(25)23-12-13-28-21-9-7-8-16(2)18(21)4/h7-11,14,19H,12-13H2,1-6H3,(H,23,25).
What are the key properties of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide?
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide has a molecular weight of 418.56 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide is sourced from PubChem (CID 133165892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).