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

C21H35N3O3S — CID 3241559

IUPACN-[2-[benzyl(propan-2-yl)amino]ethyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCCC(C(=O)NCCN(Cc2ccccc2)C(C)C)C1
InChIInChI=1S/C21H35N3O3S/c1-4-15-28(26,27)24-13-8-11-20(17-24)21(25)22-12-14-23(18(2)3)16-19-9-6-5-7-10-19/h5-7,9-10,18,20H,4,8,11-17H2,1-3H3,(H,22,25)
InChIKeyZHLGRXDFLBUPOK-UHFFFAOYSA-N
MW409.60 g/mol
LogP2.46
Rot. Bonds10

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

N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-propylsulfonylpiperidine-3-carboxamide (PubChem CID 3241559) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-propylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[benzyl(propan-2-yl)amino]ethyl]-1-propylsulfonylpiperidine-3-carboxamide
PubChem CID3241559
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC NameN-[2-[benzyl(propan-2-yl)amino]ethyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCCC(C(=O)NCCN(Cc2ccccc2)C(C)C)C1
InChIInChI=1S/C21H35N3O3S/c1-4-15-28(26,27)24-13-8-11-20(17-24)21(25)22-12-14-23(18(2)3)16-19-9-6-5-7-10-19/h5-7,9-10,18,20H,4,8,11-17H2,1-3H3,(H,22,25)
InChIKeyZHLGRXDFLBUPOK-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-propylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-propylsulfonylpiperidine-3-carboxamide (CID 3241559) is N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-propylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-propylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-propylsulfonylpiperidine-3-carboxamide is CCCS(=O)(=O)N1CCCC(C(=O)NCCN(Cc2ccccc2)C(C)C)C1.
What is the InChIKey of N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-propylsulfonylpiperidine-3-carboxamide?
The InChIKey is ZHLGRXDFLBUPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-4-15-28(26,27)24-13-8-11-20(17-24)21(25)22-12-14-23(18(2)3)16-19-9-6-5-7-10-19/h5-7,9-10,18,20H,4,8,11-17H2,1-3H3,(H,22,25).
What are the key properties of N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-propylsulfonylpiperidine-3-carboxamide?
N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-propylsulfonylpiperidine-3-carboxamide has a molecular weight of 409.60 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-propylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3241559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).