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

C26H37N3O4S — CID 125052438

IUPAC(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide
SMILESCC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C26H37N3O4S/c1-6-25(33-24-13-11-22(12-14-24)28(4)34(5,31)32)26(30)27-20(3)21-7-9-23(10-8-21)29-17-15-19(2)16-18-29/h7-14,19-20,25H,6,15-18H2,1-5H3,(H,27,30)/t20-,25-/m1/s1
InChIKeyFXBTXTFYTBUEJJ-CJFMBICVSA-N
MW487.67 g/mol
LogP4.35
Rot. Bonds9

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

(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide (PubChem CID 125052438) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide
PubChem CID125052438
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide
SMILESCC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C26H37N3O4S/c1-6-25(33-24-13-11-22(12-14-24)28(4)34(5,31)32)26(30)27-20(3)21-7-9-23(10-8-21)29-17-15-19(2)16-18-29/h7-14,19-20,25H,6,15-18H2,1-5H3,(H,27,30)/t20-,25-/m1/s1
InChIKeyFXBTXTFYTBUEJJ-CJFMBICVSA-N
XLogP4.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenoxy)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide
CID 132670980
(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
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125052848
2-(4-ethoxy-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43895634
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)butanamide
CID 100600808
N-cyclooctyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133231105
(2R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125064221
N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]-2-naphthalen-2-yloxybutanamide
CID 132669057
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125059378
(2R)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125052862
(2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125044759

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide?
The IUPAC name of (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide (CID 125052438) is (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide.
What is the SMILES notation for (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide?
The canonical SMILES for (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide is CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1ccc(N2CCC(C)CC2)cc1.
What is the InChIKey of (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide?
The InChIKey is FXBTXTFYTBUEJJ-CJFMBICVSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-6-25(33-24-13-11-22(12-14-24)28(4)34(5,31)32)26(30)27-20(3)21-7-9-23(10-8-21)29-17-15-19(2)16-18-29/h7-14,19-20,25H,6,15-18H2,1-5H3,(H,27,30)/t20-,25-/m1/s1.
What are the key properties of (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide?
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide has a molecular weight of 487.67 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide is sourced from PubChem (CID 125052438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).