(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide

C21H28N2O5S — CID 100641711

IUPAC(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)N(c2cccc(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O5S/c1-14-8-7-9-17(12-14)23(29(6,25)26)16(3)21(24)22-15(2)19-13-18(27-4)10-11-20(19)28-5/h7-13,15-16H,1-6H3,(H,22,24)/t15-,16-/m1/s1
InChIKeyVGUMQMAKYVGTNA-HZPDHXFCSA-N
MW420.53 g/mol
LogP3.04
Rot. Bonds8

About (2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide

(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 100641711) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
PubChem CID100641711
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)N(c2cccc(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O5S/c1-14-8-7-9-17(12-14)23(29(6,25)26)16(3)21(24)22-15(2)19-13-18(27-4)10-11-20(19)28-5/h7-13,15-16H,1-6H3,(H,22,24)/t15-,16-/m1/s1
InChIKeyVGUMQMAKYVGTNA-HZPDHXFCSA-N
XLogP3.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 125059418
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 133162977
(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 125052859
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133262204
(2S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 125044091
(2R)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 125064126
(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 100522629
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 125057636
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133160548
(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 125044290
(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 125060507
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 133200071

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide (CID 100641711) is (2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide is COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)N(c2cccc(C)c2)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is VGUMQMAKYVGTNA-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-14-8-7-9-17(12-14)23(29(6,25)26)16(3)21(24)22-15(2)19-13-18(27-4)10-11-20(19)28-5/h7-13,15-16H,1-6H3,(H,22,24)/t15-,16-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide has a molecular weight of 420.53 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 100641711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).