(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

C24H34N2O5S — CID 125059378

IUPAC(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](CC(C)C)c1ccc(OC)cc1
InChIInChI=1S/C24H34N2O5S/c1-7-23(31-21-14-10-19(11-15-21)26(4)32(6,28)29)24(27)25-22(16-17(2)3)18-8-12-20(30-5)13-9-18/h8-15,17,22-23H,7,16H2,1-6H3,(H,25,27)/t22-,23+/m1/s1
InChIKeyAUVUNAXVLQCAJE-PKTZIBPZSA-N
MW462.61 g/mol
LogP4.15
Rot. Bonds11

About (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (PubChem CID 125059378) has the molecular formula C24H34N2O5S and a molecular weight of 462.61 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
PubChem CID125059378
Molecular FormulaC24H34N2O5S
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC Name(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](CC(C)C)c1ccc(OC)cc1
InChIInChI=1S/C24H34N2O5S/c1-7-23(31-21-14-10-19(11-15-21)26(4)32(6,28)29)24(27)25-22(16-17(2)3)18-8-12-20(30-5)13-9-18/h8-15,17,22-23H,7,16H2,1-6H3,(H,25,27)/t22-,23+/m1/s1
InChIKeyAUVUNAXVLQCAJE-PKTZIBPZSA-N
XLogP4.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 125058049
N-[1-(3,4-dimethylphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133202176
(2R)-2-(3,4-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 92675573
(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-[3-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133187198
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 94019997
2-(4-chloro-3-methylphenoxy)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 132662163
(2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125064221
(2R)-2-(3-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 94027354
N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
(2S)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(2-methylphenoxy)butanamide
CID 92672147

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The IUPAC name of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (CID 125059378) is (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](CC(C)C)c1ccc(OC)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The InChIKey is AUVUNAXVLQCAJE-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H34N2O5S/c1-7-23(31-21-14-10-19(11-15-21)26(4)32(6,28)29)24(27)25-22(16-17(2)3)18-8-12-20(30-5)13-9-18/h8-15,17,22-23H,7,16H2,1-6H3,(H,25,27)/t22-,23+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide has a molecular weight of 462.61 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is sourced from PubChem (CID 125059378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).