N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide

C21H40N4O3S — CID 3239879

IUPACN-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C21H40N4O3S/c1-2-20-9-4-7-13-23(20)14-8-12-22-21(26)19-10-17-25(18-11-19)29(27,28)24-15-5-3-6-16-24/h19-20H,2-18H2,1H3,(H,22,26)
InChIKeyVOQRFPXKDUHHOT-UHFFFAOYSA-N
MW428.64 g/mol
LogP2.20
Rot. Bonds8

About N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide

N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide (PubChem CID 3239879) has the molecular formula C21H40N4O3S and a molecular weight of 428.64 g/mol. Its IUPAC name is N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
PubChem CID3239879
Molecular FormulaC21H40N4O3S
Molecular Weight428.64 g/mol
Exact Mass428.28
IUPAC NameN-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C21H40N4O3S/c1-2-20-9-4-7-13-23(20)14-8-12-22-21(26)19-10-17-25(18-11-19)29(27,28)24-15-5-3-6-16-24/h19-20H,2-18H2,1H3,(H,22,26)
InChIKeyVOQRFPXKDUHHOT-UHFFFAOYSA-N
XLogP2.20
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 52.20
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-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide (CID 3239879) is N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide is CCC1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1.
What is the InChIKey of N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is VOQRFPXKDUHHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3S/c1-2-20-9-4-7-13-23(20)14-8-12-22-21(26)19-10-17-25(18-11-19)29(27,28)24-15-5-3-6-16-24/h19-20H,2-18H2,1H3,(H,22,26).
What are the key properties of N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 428.64 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3239879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).