N-[3-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide

C24H39N5O3S — CID 3244782

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C24H39N5O3S/c30-24(23-9-15-29(16-10-23)33(31,32)28-13-4-5-14-28)25-11-6-12-26-17-19-27(20-18-26)21-22-7-2-1-3-8-22/h1-3,7-8,23H,4-6,9-21H2,(H,25,30)
InChIKeyZRSXIZIXAIVELD-UHFFFAOYSA-N
MW477.68 g/mol
LogP1.36
Rot. Bonds9

About N-[3-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide (PubChem CID 3244782) has the molecular formula C24H39N5O3S and a molecular weight of 477.68 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
PubChem CID3244782
Molecular FormulaC24H39N5O3S
Molecular Weight477.68 g/mol
Exact Mass477.28
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C24H39N5O3S/c30-24(23-9-15-29(16-10-23)33(31,32)28-13-4-5-14-28)25-11-6-12-26-17-19-27(20-18-26)21-22-7-2-1-3-8-22/h1-3,7-8,23H,4-6,9-21H2,(H,25,30)
InChIKeyZRSXIZIXAIVELD-UHFFFAOYSA-N
XLogP1.36
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide (CID 3244782) is N-[3-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide is O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is ZRSXIZIXAIVELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O3S/c30-24(23-9-15-29(16-10-23)33(31,32)28-13-4-5-14-28)25-11-6-12-26-17-19-27(20-18-26)21-22-7-2-1-3-8-22/h1-3,7-8,23H,4-6,9-21H2,(H,25,30).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 477.68 g/mol, XLogP of 1.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3244782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).