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

C19H29ClN4O3S — CID 71719906

IUPAC2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclobutyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCC2)CC1
InChIInChI=1S/C19H29ClN4O3S/c1-2-13-28(26,27)24-11-9-23(10-12-24)19(7-4-8-19)14-22-18(25)17-15(20)5-3-6-16(17)21/h3,5-6H,2,4,7-14,21H2,1H3,(H,22,25)
InChIKeyXBMPFDJVTGPKRJ-UHFFFAOYSA-N
MW428.99 g/mol
LogP1.93
Rot. Bonds7

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

2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclobutyl]methyl]benzamide (PubChem CID 71719906) has the molecular formula C19H29ClN4O3S and a molecular weight of 428.99 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclobutyl]methyl]benzamide.

Molecular Properties

Compound Name2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclobutyl]methyl]benzamide
PubChem CID71719906
Molecular FormulaC19H29ClN4O3S
Molecular Weight428.99 g/mol
Exact Mass428.16
IUPAC Name2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclobutyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCC2)CC1
InChIInChI=1S/C19H29ClN4O3S/c1-2-13-28(26,27)24-11-9-23(10-12-24)19(7-4-8-19)14-22-18(25)17-15(20)5-3-6-16(17)21/h3,5-6H,2,4,7-14,21H2,1H3,(H,22,25)
InChIKeyXBMPFDJVTGPKRJ-UHFFFAOYSA-N
XLogP1.93
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 51.93
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)cycloheptyl]methyl]benzamide
CID 54764429
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclobutyl]methyl]benzamide?
The IUPAC name of 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclobutyl]methyl]benzamide (CID 71719906) is 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclobutyl]methyl]benzamide.
What is the SMILES notation for 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclobutyl]methyl]benzamide?
The canonical SMILES for 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclobutyl]methyl]benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCC2)CC1.
What is the InChIKey of 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclobutyl]methyl]benzamide?
The InChIKey is XBMPFDJVTGPKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O3S/c1-2-13-28(26,27)24-11-9-23(10-12-24)19(7-4-8-19)14-22-18(25)17-15(20)5-3-6-16(17)21/h3,5-6H,2,4,7-14,21H2,1H3,(H,22,25).
What are the key properties of 2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclobutyl]methyl]benzamide?
2-amino-6-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclobutyl]methyl]benzamide has a molecular weight of 428.99 g/mol, XLogP of 1.93, 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)cyclobutyl]methyl]benzamide is sourced from PubChem (CID 71719906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).