N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide

C22H35ClN4O3S — CID 3242966

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C22H35ClN4O3S/c1-2-16-31(29,30)27-11-4-6-19(18-27)22(28)24-9-5-10-25-12-14-26(15-13-25)21-8-3-7-20(23)17-21/h3,7-8,17,19H,2,4-6,9-16,18H2,1H3,(H,24,28)
InChIKeyYFKYNYYJWWJZAI-UHFFFAOYSA-N
MW471.07 g/mol
LogP2.42
Rot. Bonds9

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide (PubChem CID 3242966) has the molecular formula C22H35ClN4O3S and a molecular weight of 471.07 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide
PubChem CID3242966
Molecular FormulaC22H35ClN4O3S
Molecular Weight471.07 g/mol
Exact Mass470.21
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C22H35ClN4O3S/c1-2-16-31(29,30)27-11-4-6-19(18-27)22(28)24-9-5-10-25-12-14-26(15-13-25)21-8-3-7-20(23)17-21/h3,7-8,17,19H,2,4-6,9-16,18H2,1H3,(H,24,28)
InChIKeyYFKYNYYJWWJZAI-UHFFFAOYSA-N
XLogP2.42
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.07
LogP ≤ 52.42
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-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide (CID 3242966) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide is CCCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide?
The InChIKey is YFKYNYYJWWJZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN4O3S/c1-2-16-31(29,30)27-11-4-6-19(18-27)22(28)24-9-5-10-25-12-14-26(15-13-25)21-8-3-7-20(23)17-21/h3,7-8,17,19H,2,4-6,9-16,18H2,1H3,(H,24,28).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide has a molecular weight of 471.07 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-propylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3242966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).