2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide

C23H30ClN3O3S — CID 56664376

IUPAC2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(c2ccccc2)(C(C)NC(=O)c2c(N)cccc2Cl)CC1
InChIInChI=1S/C23H30ClN3O3S/c1-3-16-31(29,30)27-14-12-23(13-15-27,18-8-5-4-6-9-18)17(2)26-22(28)21-19(24)10-7-11-20(21)25/h4-11,17H,3,12-16,25H2,1-2H3,(H,26,28)
InChIKeyCPNFHRRINJHHNO-UHFFFAOYSA-N
MW464.03 g/mol
LogP3.81
Rot. Bonds7

About 2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide

2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide (PubChem CID 56664376) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide
PubChem CID56664376
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.03 g/mol
Exact Mass463.17
IUPAC Name2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(c2ccccc2)(C(C)NC(=O)c2c(N)cccc2Cl)CC1
InChIInChI=1S/C23H30ClN3O3S/c1-3-16-31(29,30)27-14-12-23(13-15-27,18-8-5-4-6-9-18)17(2)26-22(28)21-19(24)10-7-11-20(21)25/h4-11,17H,3,12-16,25H2,1-2H3,(H,26,28)
InChIKeyCPNFHRRINJHHNO-UHFFFAOYSA-N
XLogP3.81
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide?
The IUPAC name of 2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide (CID 56664376) is 2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide.
What is the SMILES notation for 2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide?
The canonical SMILES for 2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide is CCCS(=O)(=O)N1CCC(c2ccccc2)(C(C)NC(=O)c2c(N)cccc2Cl)CC1.
What is the InChIKey of 2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide?
The InChIKey is CPNFHRRINJHHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3S/c1-3-16-31(29,30)27-14-12-23(13-15-27,18-8-5-4-6-9-18)17(2)26-22(28)21-19(24)10-7-11-20(21)25/h4-11,17H,3,12-16,25H2,1-2H3,(H,26,28).
What are the key properties of 2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide?
2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide has a molecular weight of 464.03 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-N-[1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide is sourced from PubChem (CID 56664376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).