(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide

C21H28N2O5S — CID 125057945

IUPAC(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
SMILESCC[C@H](NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H28N2O5S/c1-6-17(16-12-13-18(27-3)19(14-16)28-4)22-21(24)20(23(2)29(5,25)26)15-10-8-7-9-11-15/h7-14,17,20H,6H2,1-5H3,(H,22,24)/t17-,20-/m0/s1
InChIKeyLYOVYRIJEGZFLU-PXNSSMCTSA-N
MW420.53 g/mol
LogP2.90
Rot. Bonds9

About (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide

(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide (PubChem CID 125057945) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
PubChem CID125057945
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
SMILESCC[C@H](NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H28N2O5S/c1-6-17(16-12-13-18(27-3)19(14-16)28-4)22-21(24)20(23(2)29(5,25)26)15-10-8-7-9-11-15/h7-14,17,20H,6H2,1-5H3,(H,22,24)/t17-,20-/m0/s1
InChIKeyLYOVYRIJEGZFLU-PXNSSMCTSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 100529007
(2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 125054925
N-[1-(4-methoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 133162154
(2S)-2-[methyl(methylsulfonyl)amino]-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-2-phenylacetamide
CID 125054362
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
(2R)-N-[(2-methoxyphenyl)methyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 100773773
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 133161733
(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 125059438
N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30303449
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 100699476
N-[1-(3,4-dimethoxyphenyl)propyl]-4-phenoxybutanamide
CID 132653922
2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 132666695

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide?
The IUPAC name of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide (CID 125057945) is (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide is CC[C@H](NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide?
The InChIKey is LYOVYRIJEGZFLU-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-6-17(16-12-13-18(27-3)19(14-16)28-4)22-21(24)20(23(2)29(5,25)26)15-10-8-7-9-11-15/h7-14,17,20H,6H2,1-5H3,(H,22,24)/t17-,20-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide?
(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide has a molecular weight of 420.53 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide is sourced from PubChem (CID 125057945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).