(2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

C21H28N2O5S — CID 125064221

IUPAC(2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1ccccc1OC
InChIInChI=1S/C21H28N2O5S/c1-6-19(21(24)22-15(2)18-9-7-8-10-20(18)27-4)28-17-13-11-16(12-14-17)23(3)29(5,25)26/h7-15,19H,6H2,1-5H3,(H,22,24)/t15-,19-/m1/s1
InChIKeyNVTJHYMQPRLEEI-DNVCBOLYSA-N
MW420.53 g/mol
LogP3.13
Rot. Bonds9

About (2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

(2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (PubChem CID 125064221) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
PubChem CID125064221
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name(2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1ccccc1OC
InChIInChI=1S/C21H28N2O5S/c1-6-19(21(24)22-15(2)18-9-7-8-10-20(18)27-4)28-17-13-11-16(12-14-17)23(3)29(5,25)26/h7-15,19H,6H2,1-5H3,(H,22,24)/t15-,19-/m1/s1
InChIKeyNVTJHYMQPRLEEI-DNVCBOLYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125052862
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 125063649
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165825
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133219255
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125059378
2-(3-chlorophenoxy)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133262253
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100766309
(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide
CID 125054358
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide
CID 125065149
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide
CID 125065148
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)butanamide
CID 133264453
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-propan-2-yloxyphenyl)butanamide
CID 133161996

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The IUPAC name of (2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (CID 125064221) is (2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.
What is the SMILES notation for (2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The canonical SMILES for (2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1ccccc1OC.
What is the InChIKey of (2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The InChIKey is NVTJHYMQPRLEEI-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-6-19(21(24)22-15(2)18-9-7-8-10-20(18)27-4)28-17-13-11-16(12-14-17)23(3)29(5,25)26/h7-15,19H,6H2,1-5H3,(H,22,24)/t15-,19-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
(2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide has a molecular weight of 420.53 g/mol, XLogP of 3.13, 9 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-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is sourced from PubChem (CID 125064221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).