N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride

C33H40Cl3N3O3S — CID 67566765

IUPACN-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)NC1(c2ccccc2)CCN(C(CC(C(=O)c2ccccc2)N2CCCCC2)c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C33H39Cl2N3O3S.ClH/c1-42(40,41)36-33(27-13-7-3-8-14-27)17-21-38(22-18-33)30(26-15-16-28(34)29(35)23-26)24-31(37-19-9-4-10-20-37)32(39)25-11-5-2-6-12-25;/h2-3,5-8,11-16,23,30-31,36H,4,9-10,17-22,24H2,1H3;1H
InChIKeyUABDENBCJWFMBQ-UHFFFAOYSA-N
MW665.13 g/mol
LogP7.12
Rot. Bonds10

About N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride

N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride (PubChem CID 67566765) has the molecular formula C33H40Cl3N3O3S and a molecular weight of 665.13 g/mol. Its IUPAC name is N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride
PubChem CID67566765
Molecular FormulaC33H40Cl3N3O3S
Molecular Weight665.13 g/mol
Exact Mass663.19
IUPAC NameN-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)NC1(c2ccccc2)CCN(C(CC(C(=O)c2ccccc2)N2CCCCC2)c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C33H39Cl2N3O3S.ClH/c1-42(40,41)36-33(27-13-7-3-8-14-27)17-21-38(22-18-33)30(26-15-16-28(34)29(35)23-26)24-31(37-19-9-4-10-20-37)32(39)25-11-5-2-6-12-25;/h2-3,5-8,11-16,23,30-31,36H,4,9-10,17-22,24H2,1H3;1H
InChIKeyUABDENBCJWFMBQ-UHFFFAOYSA-N
XLogP7.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.13
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide
CID 67566786
N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride
CID 67565856
N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride
CID 22129672
N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide
CID 67565720
3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid
CID 64526745
N-[1-[1-(3,4-dichlorophenyl)-3-piperidin-3-ylpropyl]-4-phenylpiperidin-4-yl]-2,2-dimethylpropanamide;hydrochloride
CID 67565192
(2R,7R)-1,8-diphenyl-2,7-di(piperidin-1-yl)octane-1,8-dione
CID 31275145
(2S)-1-phenyl-2-pyrrolidin-1-ylpentan-1-one
CID 86310958
N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide
CID 15296471
4-(4-chlorophenyl)-1-(4-fluorophenyl)-4-hydroxy-2-piperidin-1-ylbutan-1-one
CID 23054423
2-(3,4-dichlorophenyl)-N,N-dimethyl-2-pyrrolidin-1-ylethanamine
CID 54766010
1-[3-(methanesulfonamidomethyl)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)cyclopropane-1-carboxamide
CID 66685227

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride (CID 67566765) is N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride is CS(=O)(=O)NC1(c2ccccc2)CCN(C(CC(C(=O)c2ccccc2)N2CCCCC2)c2ccc(Cl)c(Cl)c2)CC1.Cl.
What is the InChIKey of N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride?
The InChIKey is UABDENBCJWFMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N3O3S.ClH/c1-42(40,41)36-33(27-13-7-3-8-14-27)17-21-38(22-18-33)30(26-15-16-28(34)29(35)23-26)24-31(37-19-9-4-10-20-37)32(39)25-11-5-2-6-12-25;/h2-3,5-8,11-16,23,30-31,36H,4,9-10,17-22,24H2,1H3;1H.
What are the key properties of N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride?
N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride has a molecular weight of 665.13 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 67566765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).