N-[3-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide

C22H37N3O3S — CID 3236804

IUPACN-[3-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCCC(C(=O)NCCCN(Cc2ccccc2)C(C)C)C1
InChIInChI=1S/C22H37N3O3S/c1-4-16-29(27,28)25-15-8-12-21(18-25)22(26)23-13-9-14-24(19(2)3)17-20-10-6-5-7-11-20/h5-7,10-11,19,21H,4,8-9,12-18H2,1-3H3,(H,23,26)
InChIKeyICFKWKHRQYLKFK-UHFFFAOYSA-N
MW423.62 g/mol
LogP2.86
Rot. Bonds11

About N-[3-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide

N-[3-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide (PubChem CID 3236804) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is N-[3-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide
PubChem CID3236804
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC NameN-[3-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCCC(C(=O)NCCCN(Cc2ccccc2)C(C)C)C1
InChIInChI=1S/C22H37N3O3S/c1-4-16-29(27,28)25-15-8-12-21(18-25)22(26)23-13-9-14-24(19(2)3)17-20-10-6-5-7-11-20/h5-7,10-11,19,21H,4,8-9,12-18H2,1-3H3,(H,23,26)
InChIKeyICFKWKHRQYLKFK-UHFFFAOYSA-N
XLogP2.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 52.86
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-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide (CID 3236804) is N-[3-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide is CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(Cc2ccccc2)C(C)C)C1.
What is the InChIKey of N-[3-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide?
The InChIKey is ICFKWKHRQYLKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3S/c1-4-16-29(27,28)25-15-8-12-21(18-25)22(26)23-13-9-14-24(19(2)3)17-20-10-6-5-7-11-20/h5-7,10-11,19,21H,4,8-9,12-18H2,1-3H3,(H,23,26).
What are the key properties of N-[3-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide?
N-[3-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide has a molecular weight of 423.62 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(propan-2-yl)amino]propyl]-1-propylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3236804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).