4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide

C21H35N3O3S — CID 99971590

IUPAC4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)NCCC2CCN(C)CC2)S(C)(=O)=O)c1
InChIInChI=1S/C21H35N3O3S/c1-17-7-8-18(2)20(16-17)24(28(4,26)27)13-5-6-21(25)22-12-9-19-10-14-23(3)15-11-19/h7-8,16,19H,5-6,9-15H2,1-4H3,(H,22,25)
InChIKeyVWNCQXVJSRUGTM-UHFFFAOYSA-N
MW409.60 g/mol
LogP2.70
Rot. Bonds9

About 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide (PubChem CID 99971590) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
PubChem CID99971590
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC Name4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)NCCC2CCN(C)CC2)S(C)(=O)=O)c1
InChIInChI=1S/C21H35N3O3S/c1-17-7-8-18(2)20(16-17)24(28(4,26)27)13-5-6-21(25)22-12-9-19-10-14-23(3)15-11-19/h7-8,16,19H,5-6,9-15H2,1-4H3,(H,22,25)
InChIKeyVWNCQXVJSRUGTM-UHFFFAOYSA-N
XLogP2.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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

Analyze 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 133250564
1-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxamide
CID 21367883
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(1-methoxypropan-2-yl)butanamide
CID 21367968
2-(2,4-dimethylphenoxy)-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 50947183
N-(2,5-dimethylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142126
N-(3,4-difluorophenyl)-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 21367184
4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
CID 21173770
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
2-(2,3-dichloro-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 99971213
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]butanamide
CID 46773025
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 92685083
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 99971406

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide?
The IUPAC name of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide (CID 99971590) is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide.
What is the SMILES notation for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide?
The canonical SMILES for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide is Cc1ccc(C)c(N(CCCC(=O)NCCC2CCN(C)CC2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide?
The InChIKey is VWNCQXVJSRUGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-17-7-8-18(2)20(16-17)24(28(4,26)27)13-5-6-21(25)22-12-9-19-10-14-23(3)15-11-19/h7-8,16,19H,5-6,9-15H2,1-4H3,(H,22,25).
What are the key properties of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide?
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide has a molecular weight of 409.60 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide is sourced from PubChem (CID 99971590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).