N-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride

C20H30Cl3N3O3S — CID 140572757

IUPACN-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride
SMILESCCCS(=O)(=O)N1CCN(C2(C(Cl)(Cl)NC(=O)c3ccccc3)CCCC2)CC1.Cl
InChIInChI=1S/C20H29Cl2N3O3S.ClH/c1-2-16-29(27,28)25-14-12-24(13-15-25)19(10-6-7-11-19)20(21,22)23-18(26)17-8-4-3-5-9-17;/h3-5,8-9H,2,6-7,10-16H2,1H3,(H,23,26);1H
InChIKeyPEWGVDFAVGUTIP-UHFFFAOYSA-N
MW498.90 g/mol
LogP3.64
Rot. Bonds7

About N-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride

N-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride (PubChem CID 140572757) has the molecular formula C20H30Cl3N3O3S and a molecular weight of 498.90 g/mol. Its IUPAC name is N-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride
PubChem CID140572757
Molecular FormulaC20H30Cl3N3O3S
Molecular Weight498.90 g/mol
Exact Mass497.11
IUPAC NameN-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride
SMILESCCCS(=O)(=O)N1CCN(C2(C(Cl)(Cl)NC(=O)c3ccccc3)CCCC2)CC1.Cl
InChIInChI=1S/C20H29Cl2N3O3S.ClH/c1-2-16-29(27,28)25-14-12-24(13-15-25)19(10-6-7-11-19)20(21,22)23-18(26)17-8-4-3-5-9-17;/h3-5,8-9H,2,6-7,10-16H2,1H3,(H,23,26);1H
InChIKeyPEWGVDFAVGUTIP-UHFFFAOYSA-N
XLogP3.64
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.90
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[[3-propan-2-yl-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 140572752
N-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 123313384
N-[2-oxo-2-(4-propylsulfonyl-1,4-diazepan-1-yl)ethyl]benzamide
CID 110810200
N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide
CID 54764427
4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482238
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
N-[difluoro-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
CID 140572786
2,6-dimethyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764523
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 160521680
1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561681
1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158279301
1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561826

Frequently Asked Questions

What is the IUPAC name of N-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride?
The IUPAC name of N-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride (CID 140572757) is N-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride.
What is the SMILES notation for N-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride?
The canonical SMILES for N-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride is CCCS(=O)(=O)N1CCN(C2(C(Cl)(Cl)NC(=O)c3ccccc3)CCCC2)CC1.Cl.
What is the InChIKey of N-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride?
The InChIKey is PEWGVDFAVGUTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2N3O3S.ClH/c1-2-16-29(27,28)25-14-12-24(13-15-25)19(10-6-7-11-19)20(21,22)23-18(26)17-8-4-3-5-9-17;/h3-5,8-9H,2,6-7,10-16H2,1H3,(H,23,26);1H.
What are the key properties of N-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride?
N-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride has a molecular weight of 498.90 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 140572757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).