N-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide

C24H31N3O3S — CID 652698

IUPACN-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)NC2CCN(Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C24H31N3O3S/c1-18-8-9-22(19(2)14-18)26-24(29)17-31(30)16-23(28)25-21-10-12-27(13-11-21)15-20-6-4-3-5-7-20/h3-9,14,21H,10-13,15-17H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyDSOHSACOIMDKRI-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.77
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide

N-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide (PubChem CID 652698) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide
PubChem CID652698
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)NC2CCN(Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C24H31N3O3S/c1-18-8-9-22(19(2)14-18)26-24(29)17-31(30)16-23(28)25-21-10-12-27(13-11-21)15-20-6-4-3-5-7-20/h3-9,14,21H,10-13,15-17H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyDSOHSACOIMDKRI-UHFFFAOYSA-N
XLogP2.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide (CID 652698) is N-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide is Cc1ccc(NC(=O)CS(=O)CC(=O)NC2CCN(Cc3ccccc3)CC2)c(C)c1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide?
The InChIKey is DSOHSACOIMDKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-18-8-9-22(19(2)14-18)26-24(29)17-31(30)16-23(28)25-21-10-12-27(13-11-21)15-20-6-4-3-5-7-20/h3-9,14,21H,10-13,15-17H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide?
N-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide has a molecular weight of 441.60 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfinylacetamide is sourced from PubChem (CID 652698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).