2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide

C21H35N3O3S — CID 132663526

IUPAC2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
SMILESCCC(C(=O)NCCC1CCN(C)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C21H35N3O3S/c1-6-20(21(25)22-12-9-18-10-13-23(4)14-11-18)24(28(5,26)27)19-8-7-16(2)17(3)15-19/h7-8,15,18,20H,6,9-14H2,1-5H3,(H,22,25)
InChIKeyOXWMOCGLYUIJNI-UHFFFAOYSA-N
MW409.60 g/mol
LogP2.70
Rot. Bonds8

About 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide (PubChem CID 132663526) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
PubChem CID132663526
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
SMILESCCC(C(=O)NCCC1CCN(C)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C21H35N3O3S/c1-6-20(21(25)22-12-9-18-10-13-23(4)14-11-18)24(28(5,26)27)19-8-7-16(2)17(3)15-19/h7-8,15,18,20H,6,9-14H2,1-5H3,(H,22,25)
InChIKeyOXWMOCGLYUIJNI-UHFFFAOYSA-N
XLogP2.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
CID 99971461
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
CID 132663988
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284119
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide
CID 132664767
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(4-ethylphenoxy)ethyl]butanamide
CID 133229549
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 28637029
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133229474
(2R)-2-(3-methylphenoxy)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 99818310
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
CID 133240470
2-(3,4-dimethylphenoxy)-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 99702462
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132663369
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
CID 92686034

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide?
The IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide (CID 132663526) is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide.
What is the SMILES notation for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide?
The canonical SMILES for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide is CCC(C(=O)NCCC1CCN(C)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide?
The InChIKey is OXWMOCGLYUIJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-6-20(21(25)22-12-9-18-10-13-23(4)14-11-18)24(28(5,26)27)19-8-7-16(2)17(3)15-19/h7-8,15,18,20H,6,9-14H2,1-5H3,(H,22,25).
What are the key properties of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide?
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide has a molecular weight of 409.60 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide is sourced from PubChem (CID 132663526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).