(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide

C25H35N3O4S — CID 125052848

IUPAC(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
SMILESC[C@@H]1CCCN(c2ccc([C@H](C)NC(=O)[C@@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)cc2)C1
InChIInChI=1S/C25H35N3O4S/c1-18-7-6-16-28(17-18)23-10-8-21(9-11-23)19(2)26-25(29)20(3)32-24-14-12-22(13-15-24)27(4)33(5,30)31/h8-15,18-20H,6-7,16-17H2,1-5H3,(H,26,29)/t18-,19+,20-/m1/s1
InChIKeyGYJWRTSLACRBSV-HSALFYBXSA-N
MW473.64 g/mol
LogP3.96
Rot. Bonds8

About (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide

(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide (PubChem CID 125052848) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
PubChem CID125052848
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
SMILESC[C@@H]1CCCN(c2ccc([C@H](C)NC(=O)[C@@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)cc2)C1
InChIInChI=1S/C25H35N3O4S/c1-18-7-6-16-28(17-18)23-10-8-21(9-11-23)19(2)26-25(29)20(3)32-24-14-12-22(13-15-24)27(4)33(5,30)31/h8-15,18-20H,6-7,16-17H2,1-5H3,(H,26,29)/t18-,19+,20-/m1/s1
InChIKeyGYJWRTSLACRBSV-HSALFYBXSA-N
XLogP3.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.96
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

(2R)-2-(3,4-dimethylphenoxy)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125043996
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide
CID 125052438
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-propan-2-ylpropanamide
CID 95397516
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide
CID 125054329
(2R)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 125063920
N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133228992
(2S)-N-cycloheptyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100677106
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 100584423
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(1-methylpiperidin-4-yl)propanamide
CID 95397525
N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]-2-naphthalen-2-yloxybutanamide
CID 132669057
(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-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
The IUPAC name of (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide (CID 125052848) is (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide is C[C@@H]1CCCN(c2ccc([C@H](C)NC(=O)[C@@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)cc2)C1.
What is the InChIKey of (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
The InChIKey is GYJWRTSLACRBSV-HSALFYBXSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-18-7-6-16-28(17-18)23-10-8-21(9-11-23)19(2)26-25(29)20(3)32-24-14-12-22(13-15-24)27(4)33(5,30)31/h8-15,18-20H,6-7,16-17H2,1-5H3,(H,26,29)/t18-,19+,20-/m1/s1.
What are the key properties of (2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide has a molecular weight of 473.64 g/mol, XLogP of 3.96, 8 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-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide is sourced from PubChem (CID 125052848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).