N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride

C22H28Cl2N2O3S — CID 22139546

IUPACN-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(C(=O)NC2CCCC2NCCCc2ccc(Cl)cc2)cc1.Cl
InChIInChI=1S/C22H27ClN2O3S.ClH/c1-29(27,28)19-13-9-17(10-14-19)22(26)25-21-6-2-5-20(21)24-15-3-4-16-7-11-18(23)12-8-16;/h7-14,20-21,24H,2-6,15H2,1H3,(H,25,26);1H
InChIKeyHNRHVZUTPFFCAT-UHFFFAOYSA-N
MW471.45 g/mol
LogP4.04
Rot. Bonds8

About N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride

N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride (PubChem CID 22139546) has the molecular formula C22H28Cl2N2O3S and a molecular weight of 471.45 g/mol. Its IUPAC name is N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride
PubChem CID22139546
Molecular FormulaC22H28Cl2N2O3S
Molecular Weight471.45 g/mol
Exact Mass470.12
IUPAC NameN-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(C(=O)NC2CCCC2NCCCc2ccc(Cl)cc2)cc1.Cl
InChIInChI=1S/C22H27ClN2O3S.ClH/c1-29(27,28)19-13-9-17(10-14-19)22(26)25-21-6-2-5-20(21)24-15-3-4-16-7-11-18(23)12-8-16;/h7-14,20-21,24H,2-6,15H2,1H3,(H,25,26);1H
InChIKeyHNRHVZUTPFFCAT-UHFFFAOYSA-N
XLogP4.04
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-2-[2-(4-chlorophenyl)ethylamino]cyclopentyl]-4-methylsulfonylbenzamide
CID 10295688
butan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate
CID 142667095
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide
CID 8590224
N-[(1R,2R)-2-[2-(4-chlorophenyl)ethylamino]cyclopentyl]-3,4,5-trimethoxybenzamide
CID 58633705
N-[2-[2-(4-chlorophenyl)ethylamino]cyclopentyl]-3,4,5-trimethoxybenzamide
CID 23574660
N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride
CID 159124964
N-[3-(4-chlorophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100681854
N-(2-aminocycloheptyl)-4-methylsulfonylbenzamide
CID 63258076
4-chloro-N-(2-hydroxycyclopentyl)benzamide
CID 14967652
4-butyl-N-[2-(hydroxymethyl)cyclopentyl]benzamide
CID 103774443
1-N-[2-(4-chlorophenyl)ethyl]-4-N-cyclopentylbenzene-1,4-dicarboxamide
CID 109044439
N-[2-(3-phenylpropylamino)cyclohexyl]methanesulfonamide
CID 140580794

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride (CID 22139546) is N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride is CS(=O)(=O)c1ccc(C(=O)NC2CCCC2NCCCc2ccc(Cl)cc2)cc1.Cl.
What is the InChIKey of N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride?
The InChIKey is HNRHVZUTPFFCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3S.ClH/c1-29(27,28)19-13-9-17(10-14-19)22(26)25-21-6-2-5-20(21)24-15-3-4-16-7-11-18(23)12-8-16;/h7-14,20-21,24H,2-6,15H2,1H3,(H,25,26);1H.
What are the key properties of N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride?
N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride has a molecular weight of 471.45 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 22139546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).