1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide

C21H33ClN4O3S — CID 28574520

IUPAC1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
SMILESCN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)CC1
InChIInChI=1S/C21H33ClN4O3S/c1-24-13-15-25(16-14-24)10-4-9-23-21(27)18-7-11-26(12-8-18)30(28,29)17-19-5-2-3-6-20(19)22/h2-3,5-6,18H,4,7-17H2,1H3,(H,23,27)
InChIKeyGXPSJLRAEAYNLN-UHFFFAOYSA-N
MW457.04 g/mol
LogP1.64
Rot. Bonds8

About 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide

1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 28574520) has the molecular formula C21H33ClN4O3S and a molecular weight of 457.04 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID28574520
Molecular FormulaC21H33ClN4O3S
Molecular Weight457.04 g/mol
Exact Mass456.20
IUPAC Name1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
SMILESCN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)CC1
InChIInChI=1S/C21H33ClN4O3S/c1-24-13-15-25(16-14-24)10-4-9-23-21(27)18-7-11-26(12-8-18)30(28,29)17-19-5-2-3-6-20(19)22/h2-3,5-6,18H,4,7-17H2,1H3,(H,23,27)
InChIKeyGXPSJLRAEAYNLN-UHFFFAOYSA-N
XLogP1.64
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.04
LogP ≤ 51.64
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-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide
CID 55691039
1-[(2-chlorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 28637020
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 92672052
1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 46771864
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(furan-2-yl)propyl]piperidine-4-carboxamide
CID 53283985
1-[(2-chlorophenyl)methylsulfonyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide
CID 43909904
N-[3-(azepan-1-yl)propyl]-1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 45016925
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 28567688
1-[(2-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 92802369
1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 99958010
N-(2-bicyclo[2.2.1]heptanyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 53283589

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide (CID 28574520) is 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide is CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is GXPSJLRAEAYNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O3S/c1-24-13-15-25(16-14-24)10-4-9-23-21(27)18-7-11-26(12-8-18)30(28,29)17-19-5-2-3-6-20(19)22/h2-3,5-6,18H,4,7-17H2,1H3,(H,23,27).
What are the key properties of 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide?
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 457.04 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 28574520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).