(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide

C22H30N2O5S — CID 125071295

IUPAC(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(C)cc1N([C@H](C)C(=O)NCCOc1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O5S/c1-15-7-8-21(28-5)20(14-15)24(30(6,26)27)18(4)22(25)23-9-10-29-19-12-16(2)11-17(3)13-19/h7-8,11-14,18H,9-10H2,1-6H3,(H,23,25)/t18-/m1/s1
InChIKeyIGZZGZRWALIEHQ-GOSISDBHSA-N
MW434.56 g/mol
LogP2.97
Rot. Bonds9

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

(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 125071295) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
PubChem CID125071295
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(C)cc1N([C@H](C)C(=O)NCCOc1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O5S/c1-15-7-8-21(28-5)20(14-15)24(30(6,26)27)18(4)22(25)23-9-10-29-19-12-16(2)11-17(3)13-19/h7-8,11-14,18H,9-10H2,1-6H3,(H,23,25)/t18-/m1/s1
InChIKeyIGZZGZRWALIEHQ-GOSISDBHSA-N
XLogP2.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 125086273
(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
(2S)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]propanamide
CID 125044271
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 132659229
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[3-(N-methylanilino)propyl]propanamide
CID 132670025
(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 125070834
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]propanamide
CID 132670161
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide
CID 53281553
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 125044225
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-methoxypropyl)propanamide
CID 53281554
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxypropyl)propanamide
CID 19061986

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide (CID 125071295) is (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide is COc1ccc(C)cc1N([C@H](C)C(=O)NCCOc1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is IGZZGZRWALIEHQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-15-7-8-21(28-5)20(14-15)24(30(6,26)27)18(4)22(25)23-9-10-29-19-12-16(2)11-17(3)13-19/h7-8,11-14,18H,9-10H2,1-6H3,(H,23,25)/t18-/m1/s1.
What are the key properties of (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide?
(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide has a molecular weight of 434.56 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125071295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).