N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride

C24H41Cl3N4O3S — CID 69431927

IUPACN-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride
SMILESCCN(CC(C1CCCCC1)N1CCN(C(=O)C(N)Cc2ccc(Cl)cc2)CC1)S(C)(=O)=O.Cl.Cl
InChIInChI=1S/C24H39ClN4O3S.2ClH/c1-3-29(33(2,31)32)18-23(20-7-5-4-6-8-20)27-13-15-28(16-14-27)24(30)22(26)17-19-9-11-21(25)12-10-19;;/h9-12,20,22-23H,3-8,13-18,26H2,1-2H3;2*1H
InChIKeyQMHARPWNSMNSEP-UHFFFAOYSA-N
MW572.04 g/mol
LogP3.43
Rot. Bonds9

About N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride

N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride (PubChem CID 69431927) has the molecular formula C24H41Cl3N4O3S and a molecular weight of 572.04 g/mol. Its IUPAC name is N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride
PubChem CID69431927
Molecular FormulaC24H41Cl3N4O3S
Molecular Weight572.04 g/mol
Exact Mass570.20
IUPAC NameN-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride
SMILESCCN(CC(C1CCCCC1)N1CCN(C(=O)C(N)Cc2ccc(Cl)cc2)CC1)S(C)(=O)=O.Cl.Cl
InChIInChI=1S/C24H39ClN4O3S.2ClH/c1-3-29(33(2,31)32)18-23(20-7-5-4-6-8-20)27-13-15-28(16-14-27)24(30)22(26)17-19-9-11-21(25)12-10-19;;/h9-12,20,22-23H,3-8,13-18,26H2,1-2H3;2*1H
InChIKeyQMHARPWNSMNSEP-UHFFFAOYSA-N
XLogP3.43
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.04
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58786575
N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde)
CID 158735406
2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
CID 143338881
2-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-N,N-diethylacetamide
CID 58786673
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
CID 58996760
2-amino-3-(4-ethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851361
[3-[[(3S)-1-[2-amino-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-cyclohexylamino]-2,2-dimethyl-3-oxopropyl] acetate
CID 142684826
N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide
CID 69140499
(2S)-2-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119287937
(2R)-2-amino-3-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 59968912
N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methanesulfonamido)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 69429957
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 70731117

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride?
The IUPAC name of N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride (CID 69431927) is N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride?
The canonical SMILES for N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride is CCN(CC(C1CCCCC1)N1CCN(C(=O)C(N)Cc2ccc(Cl)cc2)CC1)S(C)(=O)=O.Cl.Cl.
What is the InChIKey of N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride?
The InChIKey is QMHARPWNSMNSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClN4O3S.2ClH/c1-3-29(33(2,31)32)18-23(20-7-5-4-6-8-20)27-13-15-28(16-14-27)24(30)22(26)17-19-9-11-21(25)12-10-19;;/h9-12,20,22-23H,3-8,13-18,26H2,1-2H3;2*1H.
What are the key properties of N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride?
N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride has a molecular weight of 572.04 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-cyclohexylethyl]-N-ethylmethanesulfonamide;dihydrochloride is sourced from PubChem (CID 69431927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).