2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide

C24H31ClN4O3S — CID 58561955

IUPAC2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)Cc3ccccc3C2)CC1
InChIInChI=1S/C24H31ClN4O3S/c1-2-14-33(31,32)29-12-10-28(11-13-29)24(15-18-6-3-4-7-19(18)16-24)17-27-23(30)22-20(25)8-5-9-21(22)26/h3-9H,2,10-17,26H2,1H3,(H,27,30)
InChIKeyPMWOLIZDAYCIGC-UHFFFAOYSA-N
MW491.06 g/mol
LogP2.55
Rot. Bonds7

About 2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide

2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide (PubChem CID 58561955) has the molecular formula C24H31ClN4O3S and a molecular weight of 491.06 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide
PubChem CID58561955
Molecular FormulaC24H31ClN4O3S
Molecular Weight491.06 g/mol
Exact Mass490.18
IUPAC Name2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)Cc3ccccc3C2)CC1
InChIInChI=1S/C24H31ClN4O3S/c1-2-14-33(31,32)29-12-10-28(11-13-29)24(15-18-6-3-4-7-19(18)16-24)17-27-23(30)22-20(25)8-5-9-21(22)26/h3-9H,2,10-17,26H2,1H3,(H,27,30)
InChIKeyPMWOLIZDAYCIGC-UHFFFAOYSA-N
XLogP2.55
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.06
LogP ≤ 52.55
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-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-[[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
2-amino-N-[[1-[4-(benzenesulfonyl)piperazin-1-yl]cyclohexyl]methyl]-6-chlorobenzamide;hydrochloride
CID 117897955

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide?
The IUPAC name of 2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide (CID 58561955) is 2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide.
What is the SMILES notation for 2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide?
The canonical SMILES for 2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)Cc3ccccc3C2)CC1.
What is the InChIKey of 2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide?
The InChIKey is PMWOLIZDAYCIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3S/c1-2-14-33(31,32)29-12-10-28(11-13-29)24(15-18-6-3-4-7-19(18)16-24)17-27-23(30)22-20(25)8-5-9-21(22)26/h3-9H,2,10-17,26H2,1H3,(H,27,30).
What are the key properties of 2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide?
2-amino-6-chloro-N-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide has a molecular weight of 491.06 g/mol, XLogP of 2.55, 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-[[2-(4-propylsulfonylpiperazin-1-yl)-1,3-dihydroinden-2-yl]methyl]benzamide is sourced from PubChem (CID 58561955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).