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

C21H28N2O4S — CID 133185468

IUPAC2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(N(C(C)C(=O)NCCOc2ccccc2C)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H28N2O4S/c1-15-10-11-19(14-17(15)3)23(28(5,25)26)18(4)21(24)22-12-13-27-20-9-7-6-8-16(20)2/h6-11,14,18H,12-13H2,1-5H3,(H,22,24)
InChIKeyGRZOLMQHALSOPR-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.96
Rot. Bonds8

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

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide (PubChem CID 133185468) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide
PubChem CID133185468
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(N(C(C)C(=O)NCCOc2ccccc2C)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H28N2O4S/c1-15-10-11-19(14-17(15)3)23(28(5,25)26)18(4)21(24)22-12-13-27-20-9-7-6-8-16(20)2/h6-11,14,18H,12-13H2,1-5H3,(H,22,24)
InChIKeyGRZOLMQHALSOPR-UHFFFAOYSA-N
XLogP2.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.96
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-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165892
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]propanamide
CID 133166037
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
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133165887
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133166033
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165986
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133185271
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 133165891
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethoxypropyl)propanamide
CID 126412397
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 133185401
2-(4-methyl-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide
CID 133165223

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide?
The IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide (CID 133185468) is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide.
What is the SMILES notation for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide?
The canonical SMILES for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide is Cc1ccc(N(C(C)C(=O)NCCOc2ccccc2C)S(C)(=O)=O)cc1C.
What is the InChIKey of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide?
The InChIKey is GRZOLMQHALSOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-15-10-11-19(14-17(15)3)23(28(5,25)26)18(4)21(24)22-12-13-27-20-9-7-6-8-16(20)2/h6-11,14,18H,12-13H2,1-5H3,(H,22,24).
What are the key properties of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide?
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide has a molecular weight of 404.53 g/mol, XLogP of 2.96, 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-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 133185468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).