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

C21H28N2O4S — CID 133165891

IUPACN-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N(C(C)C(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O4S/c1-15-9-11-19(12-10-15)23(28(5,25)26)18(4)21(24)22-13-14-27-20-8-6-7-16(2)17(20)3/h6-12,18H,13-14H2,1-5H3,(H,22,24)
InChIKeyGDPQZCKVZXWTQW-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.96
Rot. Bonds8

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

N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 133165891) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
PubChem CID133165891
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N(C(C)C(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O4S/c1-15-9-11-19(12-10-15)23(28(5,25)26)18(4)21(24)22-13-14-27-20-8-6-7-16(2)17(20)3/h6-12,18H,13-14H2,1-5H3,(H,22,24)
InChIKeyGDPQZCKVZXWTQW-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

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-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165892
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165986
2-(4-methyl-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide
CID 133165223
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 133185468
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133166033
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133185271
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165900
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]propanamide
CID 133166037
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxypropyl)propanamide
CID 126416717
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxypropyl)propanamide
CID 126416716

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide (CID 133165891) is N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide is Cc1ccc(N(C(C)C(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is GDPQZCKVZXWTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-15-9-11-19(12-10-15)23(28(5,25)26)18(4)21(24)22-13-14-27-20-8-6-7-16(2)17(20)3/h6-12,18H,13-14H2,1-5H3,(H,22,24).
What are the key properties of N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide?
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)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 N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 133165891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).