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

C21H33ClN4O3S — CID 54764945

IUPAC2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCCC2)CC1
InChIInChI=1S/C21H33ClN4O3S/c1-2-15-30(28,29)26-13-11-25(12-14-26)21(9-4-3-5-10-21)16-24-20(27)19-17(22)7-6-8-18(19)23/h6-8H,2-5,9-16,23H2,1H3,(H,24,27)
InChIKeyJNLBIGAUODXCNF-UHFFFAOYSA-N
MW457.04 g/mol
LogP2.71
Rot. Bonds7

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

2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide (PubChem CID 54764945) has the molecular formula C21H33ClN4O3S and a molecular weight of 457.04 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
PubChem CID54764945
Molecular FormulaC21H33ClN4O3S
Molecular Weight457.04 g/mol
Exact Mass456.20
IUPAC Name2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCCC2)CC1
InChIInChI=1S/C21H33ClN4O3S/c1-2-15-30(28,29)26-13-11-25(12-14-26)21(9-4-3-5-10-21)16-24-20(27)19-17(22)7-6-8-18(19)23/h6-8H,2-5,9-16,23H2,1H3,(H,24,27)
InChIKeyJNLBIGAUODXCNF-UHFFFAOYSA-N
XLogP2.71
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.04
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The IUPAC name of 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide (CID 54764945) is 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide.
What is the SMILES notation for 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The canonical SMILES for 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCCC2)CC1.
What is the InChIKey of 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The InChIKey is JNLBIGAUODXCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O3S/c1-2-15-30(28,29)26-13-11-25(12-14-26)21(9-4-3-5-10-21)16-24-20(27)19-17(22)7-6-8-18(19)23/h6-8H,2-5,9-16,23H2,1H3,(H,24,27).
What are the key properties of 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide has a molecular weight of 457.04 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide is sourced from PubChem (CID 54764945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).