N-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide

C21H35N3O3S — CID 50767970

IUPACN-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
SMILESCCN(CC)CCCNC(=O)CC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H35N3O3S/c1-4-23(5-2)14-6-13-22-21(25)17-19-11-15-24(16-12-19)28(26,27)20-9-7-18(3)8-10-20/h7-10,19H,4-6,11-17H2,1-3H3,(H,22,25)
InChIKeyPLYVNYSCQGVDOT-UHFFFAOYSA-N
MW409.60 g/mol
LogP2.63
Rot. Bonds10

About N-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide

N-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide (PubChem CID 50767970) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
PubChem CID50767970
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC NameN-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
SMILESCCN(CC)CCCNC(=O)CC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H35N3O3S/c1-4-23(5-2)14-6-13-22-21(25)17-19-11-15-24(16-12-19)28(26,27)20-9-7-18(3)8-10-20/h7-10,19H,4-6,11-17H2,1-3H3,(H,22,25)
InChIKeyPLYVNYSCQGVDOT-UHFFFAOYSA-N
XLogP2.63
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide?
The IUPAC name of N-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide (CID 50767970) is N-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide is CCN(CC)CCCNC(=O)CC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide?
The InChIKey is PLYVNYSCQGVDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-4-23(5-2)14-6-13-22-21(25)17-19-11-15-24(16-12-19)28(26,27)20-9-7-18(3)8-10-20/h7-10,19H,4-6,11-17H2,1-3H3,(H,22,25).
What are the key properties of N-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide?
N-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide has a molecular weight of 409.60 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide is sourced from PubChem (CID 50767970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).