(2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide

C21H28N2O5S — CID 125058049

IUPAC(2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
SMILESCC[C@H](NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H28N2O5S/c1-6-20(16-7-11-18(27-4)12-8-16)22-21(24)15(2)28-19-13-9-17(10-14-19)23(3)29(5,25)26/h7-15,20H,6H2,1-5H3,(H,22,24)/t15-,20-/m0/s1
InChIKeyOZORYQPMDACXCN-YWZLYKJASA-N
MW420.53 g/mol
LogP3.13
Rot. Bonds9

About (2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide

(2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide (PubChem CID 125058049) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
PubChem CID125058049
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name(2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
SMILESCC[C@H](NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H28N2O5S/c1-6-20(16-7-11-18(27-4)12-8-16)22-21(24)15(2)28-19-13-9-17(10-14-19)23(3)29(5,25)26/h7-15,20H,6H2,1-5H3,(H,22,24)/t15-,20-/m0/s1
InChIKeyOZORYQPMDACXCN-YWZLYKJASA-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

(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 125059438
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125059378
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propanamide
CID 125083149
(2R)-N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(4-methylphenoxy)propanamide
CID 28956661
N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 100704196
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-propan-2-ylpropanamide
CID 95397516
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100768119
N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 56923083
N-[1-(3,4-dimethylphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133202176
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 100786931
(2S)-N-(2,6-diethylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100754867
(2R)-N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 92681615

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide (CID 125058049) is (2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide is CC[C@H](NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(OC)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
The InChIKey is OZORYQPMDACXCN-YWZLYKJASA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-6-20(16-7-11-18(27-4)12-8-16)22-21(24)15(2)28-19-13-9-17(10-14-19)23(3)29(5,25)26/h7-15,20H,6H2,1-5H3,(H,22,24)/t15-,20-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
(2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide 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 (2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide is sourced from PubChem (CID 125058049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).