1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide

C22H36N4O3S — CID 55691039

IUPAC1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide
SMILESCN1CCN(CCCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H36N4O3S/c1-24-15-17-25(18-16-24)12-6-5-11-23-22(27)21-9-13-26(14-10-21)30(28,29)19-20-7-3-2-4-8-20/h2-4,7-8,21H,5-6,9-19H2,1H3,(H,23,27)
InChIKeyKOMPLPIPIHJHQO-UHFFFAOYSA-N
MW436.62 g/mol
LogP1.37
Rot. Bonds9

About 1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide

1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide (PubChem CID 55691039) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide
PubChem CID55691039
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide
SMILESCN1CCN(CCCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIInChI=1S/C22H36N4O3S/c1-24-15-17-25(18-16-24)12-6-5-11-23-22(27)21-9-13-26(14-10-21)30(28,29)19-20-7-3-2-4-8-20/h2-4,7-8,21H,5-6,9-19H2,1H3,(H,23,27)
InChIKeyKOMPLPIPIHJHQO-UHFFFAOYSA-N
XLogP1.37
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 51.37
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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Related Compounds

1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 28574520
1-benzylsulfonyl-N-(3-phenoxypropyl)piperidine-4-carboxamide
CID 55685731
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 92682266
1-[(4-fluorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 30391483
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 99949522
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 43876468
1-[(2-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 28637020
1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 99951535
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 28567688
1-[(3-chlorophenyl)methylsulfonyl]-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 92680805
1-benzylsulfonyl-N-[2-(oxolan-2-yl)ethyl]piperidine-4-carboxamide
CID 55690454

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide (CID 55691039) is 1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide is CN1CCN(CCCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide?
The InChIKey is KOMPLPIPIHJHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-24-15-17-25(18-16-24)12-6-5-11-23-22(27)21-9-13-26(14-10-21)30(28,29)19-20-7-3-2-4-8-20/h2-4,7-8,21H,5-6,9-19H2,1H3,(H,23,27).
What are the key properties of 1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide?
1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide has a molecular weight of 436.62 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide is sourced from PubChem (CID 55691039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).