N-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide

C18H27Cl2N3O3S — CID 86936983

IUPACN-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide
SMILESCCCCCS(=O)(=O)N1CCN(CCC(=O)Nc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H27Cl2N3O3S/c1-2-3-4-14-27(25,26)23-12-10-22(11-13-23)9-8-17(24)21-18-15(19)6-5-7-16(18)20/h5-7H,2-4,8-14H2,1H3,(H,21,24)
InChIKeyHPRWJNVYAMNMCR-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.46
Rot. Bonds9

About N-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide

N-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide (PubChem CID 86936983) has the molecular formula C18H27Cl2N3O3S and a molecular weight of 436.41 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide
PubChem CID86936983
Molecular FormulaC18H27Cl2N3O3S
Molecular Weight436.41 g/mol
Exact Mass435.12
IUPAC NameN-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide
SMILESCCCCCS(=O)(=O)N1CCN(CCC(=O)Nc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H27Cl2N3O3S/c1-2-3-4-14-27(25,26)23-12-10-22(11-13-23)9-8-17(24)21-18-15(19)6-5-7-16(18)20/h5-7H,2-4,8-14H2,1H3,(H,21,24)
InChIKeyHPRWJNVYAMNMCR-UHFFFAOYSA-N
XLogP3.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.46
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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Related Compounds

N-(2,6-dichlorophenyl)decanamide
CID 3269237
1-pentyl-4-pentylsulfonylpiperazine
CID 86969430
N-(2,6-dichlorophenyl)-3-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 24589344
3-(3-aminoazetidin-1-yl)-N-(2,6-dichlorophenyl)propanamide
CID 65249558
N-(2-chloro-4-fluorophenyl)-2-(4-pentylsulfonylpiperazin-1-yl)acetamide
CID 86936863
3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2,6-dichlorophenyl)propanamide
CID 24589425
N-(3-chloro-2-methylphenyl)-2-(4-pentylsulfonylpiperazin-1-yl)propanamide
CID 86936966
2-(4-benzylsulfonylpiperazin-1-yl)-N-(2,6-dichlorophenyl)acetamide
CID 17487617
N-(2,6-dichlorophenyl)-3-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]propanamide
CID 56526817
1-octadecylsulfonyl-4-(2-phenylethyl)piperazine
CID 68994874
3-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,6-dichlorophenyl)propanamide
CID 24596426
1-(2-chlorophenyl)sulfonyl-4-pentylpiperazine
CID 45369123

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide?
The IUPAC name of N-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide (CID 86936983) is N-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide is CCCCCS(=O)(=O)N1CCN(CCC(=O)Nc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of N-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide?
The InChIKey is HPRWJNVYAMNMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl2N3O3S/c1-2-3-4-14-27(25,26)23-12-10-22(11-13-23)9-8-17(24)21-18-15(19)6-5-7-16(18)20/h5-7H,2-4,8-14H2,1H3,(H,21,24).
What are the key properties of N-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide?
N-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide has a molecular weight of 436.41 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-3-(4-pentylsulfonylpiperazin-1-yl)propanamide is sourced from PubChem (CID 86936983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).