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

C22H35ClN4O3S — CID 54764429

IUPAC2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCCCC2)CC1
InChIInChI=1S/C22H35ClN4O3S/c1-2-16-31(29,30)27-14-12-26(13-15-27)22(10-5-3-4-6-11-22)17-25-21(28)20-18(23)8-7-9-19(20)24/h7-9H,2-6,10-17,24H2,1H3,(H,25,28)
InChIKeyUXRMZUKATUJUPS-UHFFFAOYSA-N
MW471.07 g/mol
LogP3.10
Rot. Bonds7

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

2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide (PubChem CID 54764429) has the molecular formula C22H35ClN4O3S and a molecular weight of 471.07 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide.

Molecular Properties

Compound Name2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide
PubChem CID54764429
Molecular FormulaC22H35ClN4O3S
Molecular Weight471.07 g/mol
Exact Mass470.21
IUPAC Name2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCCCC2)CC1
InChIInChI=1S/C22H35ClN4O3S/c1-2-16-31(29,30)27-14-12-26(13-15-27)22(10-5-3-4-6-11-22)17-25-21(28)20-18(23)8-7-9-19(20)24/h7-9H,2-6,10-17,24H2,1H3,(H,25,28)
InChIKeyUXRMZUKATUJUPS-UHFFFAOYSA-N
XLogP3.10
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.07
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(35S)Acppb
CID 53321933
(2-Amino-6-chloro-phenyl)-(4-{4-[1-(4-methanesulfonyl-phenyl)-ethyl]-3-methyl-piperazin-1-yl}-4-methyl-piperidin-1-yl)-methanone
CID 484579
2-amino-6-chloro-N-((4-phenyl-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 11454048
2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide
CID 54764696
2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764945
2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide
CID 58561955
2-amino-6-chloro-N-[[1-methyl-4-(4-propylsulfonylpiperazin-1-yl)piperidin-4-yl]methyl]benzamide
CID 71719908
2-amino-6-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide;hydrochloride
CID 117897542
2-amino-6-chloro-N-[[1-[4-(2-methylpropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride
CID 117897772
2-amino-6-chloro-N-[[1-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide;hydrochloride
CID 117897992
2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide;hydrochloride
CID 117898180
2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclobutyl]methyl]benzamide
CID 71719906

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide?
The IUPAC name of 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide (CID 54764429) is 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide.
What is the SMILES notation for 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide?
The canonical SMILES for 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCCCC2)CC1.
What is the InChIKey of 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide?
The InChIKey is UXRMZUKATUJUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN4O3S/c1-2-16-31(29,30)27-14-12-26(13-15-27)22(10-5-3-4-6-11-22)17-25-21(28)20-18(23)8-7-9-19(20)24/h7-9H,2-6,10-17,24H2,1H3,(H,25,28).
What are the key properties of 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide?
2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide has a molecular weight of 471.07 g/mol, XLogP of 3.10, 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)cycloheptyl]methyl]benzamide is sourced from PubChem (CID 54764429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).