4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide

C26H37N3O3S — CID 133219457

IUPAC4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide
SMILESCc1ccccc1N(CCCC(=O)NC(C)c1ccc(N2CCCC(C)C2)cc1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O3S/c1-20-9-7-17-28(19-20)24-15-13-23(14-16-24)22(3)27-26(30)12-8-18-29(33(4,31)32)25-11-6-5-10-21(25)2/h5-6,10-11,13-16,20,22H,7-9,12,17-19H2,1-4H3,(H,27,30)
InChIKeyUANYPDOTGJSOMX-UHFFFAOYSA-N
MW471.67 g/mol
LogP4.65
Rot. Bonds9

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

4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide (PubChem CID 133219457) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is 4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide
PubChem CID133219457
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC Name4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide
SMILESCc1ccccc1N(CCCC(=O)NC(C)c1ccc(N2CCCC(C)C2)cc1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O3S/c1-20-9-7-17-28(19-20)24-15-13-23(14-16-24)22(3)27-26(30)12-8-18-29(33(4,31)32)25-11-6-5-10-21(25)2/h5-6,10-11,13-16,20,22H,7-9,12,17-19H2,1-4H3,(H,27,30)
InChIKeyUANYPDOTGJSOMX-UHFFFAOYSA-N
XLogP4.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide
CID 125048957
4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165749
4-(2-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288213
N-(2-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113141653
2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125064134
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893975
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43892799
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125049688
2-(N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893613
2-[benzenesulfonyl(methyl)amino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 133224819
3-(4-methylphenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 132654688
3-(2-fluorophenyl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 100513980

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide?
The IUPAC name of 4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide (CID 133219457) is 4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide?
The canonical SMILES for 4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide is Cc1ccccc1N(CCCC(=O)NC(C)c1ccc(N2CCCC(C)C2)cc1)S(C)(=O)=O.
What is the InChIKey of 4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide?
The InChIKey is UANYPDOTGJSOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-20-9-7-17-28(19-20)24-15-13-23(14-16-24)22(3)27-26(30)12-8-18-29(33(4,31)32)25-11-6-5-10-21(25)2/h5-6,10-11,13-16,20,22H,7-9,12,17-19H2,1-4H3,(H,27,30).
What are the key properties of 4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide?
4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide has a molecular weight of 471.67 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide is sourced from PubChem (CID 133219457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).