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

C21H28N2O5S — CID 125081967

IUPAC(2R)-N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O5S/c1-15-7-6-8-20(16(15)2)28-14-13-22-21(24)17(3)23(29(5,25)26)18-9-11-19(27-4)12-10-18/h6-12,17H,13-14H2,1-5H3,(H,22,24)/t17-/m1/s1
InChIKeyJWYVDBLJYWHKFX-QGZVFWFLSA-N
MW420.53 g/mol
LogP2.66
Rot. Bonds9

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

(2R)-N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide (PubChem CID 125081967) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is (2R)-N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
PubChem CID125081967
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name(2R)-N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O5S/c1-15-7-6-8-20(16(15)2)28-14-13-22-21(24)17(3)23(29(5,25)26)18-9-11-19(27-4)12-10-18/h6-12,17H,13-14H2,1-5H3,(H,22,24)/t17-/m1/s1
InChIKeyJWYVDBLJYWHKFX-QGZVFWFLSA-N
XLogP2.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.66
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

N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 133165891
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133165887
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
(2R)-N-[2-(4-chlorophenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 125057542
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 133185468
N-[2-(3-methoxyphenoxy)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 133185396
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165900
(2R)-N-(3-ethoxypropyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 126124356
(2R)-N-[(2-ethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 92677455
N-[2-(3-methoxyphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133185268
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 133252034

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide (CID 125081967) is (2R)-N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide is COc1ccc(N([C@H](C)C(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is JWYVDBLJYWHKFX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-15-7-6-8-20(16(15)2)28-14-13-22-21(24)17(3)23(29(5,25)26)18-9-11-19(27-4)12-10-18/h6-12,17H,13-14H2,1-5H3,(H,22,24)/t17-/m1/s1.
What are the key properties of (2R)-N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
(2R)-N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 420.53 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(2,3-dimethylphenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125081967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).