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

C21H28N2O4S — CID 125063649

IUPAC(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C21H28N2O4S/c1-6-20(21(24)22-16(3)17-9-7-15(2)8-10-17)27-19-13-11-18(12-14-19)23(4)28(5,25)26/h7-14,16,20H,6H2,1-5H3,(H,22,24)/t16-,20+/m1/s1
InChIKeyAVQMDRPRMSFXJW-UZLBHIALSA-N
MW404.53 g/mol
LogP3.43
Rot. Bonds8

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

(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide (PubChem CID 125063649) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
PubChem CID125063649
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C21H28N2O4S/c1-6-20(21(24)22-16(3)17-9-7-15(2)8-10-17)27-19-13-11-18(12-14-19)23(4)28(5,25)26/h7-14,16,20H,6H2,1-5H3,(H,22,24)/t16-,20+/m1/s1
InChIKeyAVQMDRPRMSFXJW-UZLBHIALSA-N
XLogP3.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165825
(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-[(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
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide
CID 125052438
N-[1-(3,4-dimethylphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133202176
(2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125064221
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125059378
(2S)-2-(3,5-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 99133215
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-propan-2-yloxyphenyl)butanamide
CID 133161996
N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid
CID 95795032

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide?
The IUPAC name of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide (CID 125063649) is (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide?
The canonical SMILES for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide is CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide?
The InChIKey is AVQMDRPRMSFXJW-UZLBHIALSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-6-20(21(24)22-16(3)17-9-7-15(2)8-10-17)27-19-13-11-18(12-14-19)23(4)28(5,25)26/h7-14,16,20H,6H2,1-5H3,(H,22,24)/t16-,20+/m1/s1.
What are the key properties of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide?
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide has a molecular weight of 404.53 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide is sourced from PubChem (CID 125063649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).