(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide

C21H28N2O5S — CID 125059427

IUPAC(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide
SMILESCc1ccccc1OC[C@H](C)NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O5S/c1-15-8-6-7-9-20(15)27-14-16(2)22-21(24)17(3)28-19-12-10-18(11-13-19)23(4)29(5,25)26/h6-13,16-17H,14H2,1-5H3,(H,22,24)/t16-,17-/m0/s1
InChIKeyCNUUSUYLNUWXGH-IRXDYDNUSA-N
MW420.53 g/mol
LogP2.74
Rot. Bonds9

About (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide

(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide (PubChem CID 125059427) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide
PubChem CID125059427
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide
SMILESCc1ccccc1OC[C@H](C)NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O5S/c1-15-8-6-7-9-20(15)27-14-16(2)22-21(24)17(3)28-19-12-10-18(11-13-19)23(4)29(5,25)26/h6-13,16-17H,14H2,1-5H3,(H,22,24)/t16-,17-/m0/s1
InChIKeyCNUUSUYLNUWXGH-IRXDYDNUSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 133218709
(2R)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2-phenoxypropanamide
CID 94623488
(2R)-2-(4-methoxyphenoxy)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide
CID 95161887
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-propan-2-ylpropanamide
CID 95397516
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide
CID 125042287
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]propanamide
CID 125054899
2-(3-chlorophenoxy)-N-[1-(2-methylphenoxy)propan-2-yl]propanamide
CID 132652826
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]butanamide
CID 125044173
2-(4-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylphenoxy)propan-2-yl]propanamide
CID 132663180
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide
CID 125065148
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide
CID 125065149
N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 56923083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide?
The IUPAC name of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide (CID 125059427) is (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide is Cc1ccccc1OC[C@H](C)NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide?
The InChIKey is CNUUSUYLNUWXGH-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-15-8-6-7-9-20(15)27-14-16(2)22-21(24)17(3)28-19-12-10-18(11-13-19)23(4)29(5,25)26/h6-13,16-17H,14H2,1-5H3,(H,22,24)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide?
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide has a molecular weight of 420.53 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]propanamide is sourced from PubChem (CID 125059427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).