2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide

C21H34ClN5O3S — CID 71719908

IUPAC2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCN(C)CC2)CC1
InChIInChI=1S/C21H34ClN5O3S/c1-3-15-31(29,30)27-13-11-26(12-14-27)21(7-9-25(2)10-8-21)16-24-20(28)19-17(22)5-4-6-18(19)23/h4-6H,3,7-16,23H2,1-2H3,(H,24,28)
InChIKeyJGJRHGPZTILVEJ-UHFFFAOYSA-N
MW472.06 g/mol
LogP1.47
Rot. Bonds7

About 2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide

2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide (PubChem CID 71719908) has the molecular formula C21H34ClN5O3S and a molecular weight of 472.06 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide
PubChem CID71719908
Molecular FormulaC21H34ClN5O3S
Molecular Weight472.06 g/mol
Exact Mass471.21
IUPAC Name2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCN(C)CC2)CC1
InChIInChI=1S/C21H34ClN5O3S/c1-3-15-31(29,30)27-13-11-26(12-14-27)21(7-9-25(2)10-8-21)16-24-20(28)19-17(22)5-4-6-18(19)23/h4-6H,3,7-16,23H2,1-2H3,(H,24,28)
InChIKeyJGJRHGPZTILVEJ-UHFFFAOYSA-N
XLogP1.47
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.06
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide (CID 71719908) is 2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCN(C)CC2)CC1.
What is the InChIKey of 2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide?
The InChIKey is JGJRHGPZTILVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O3S/c1-3-15-31(29,30)27-13-11-26(12-14-27)21(7-9-25(2)10-8-21)16-24-20(28)19-17(22)5-4-6-18(19)23/h4-6H,3,7-16,23H2,1-2H3,(H,24,28).
What are the key properties of 2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide?
2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide has a molecular weight of 472.06 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 71719908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).