N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol

C34H52Cl3N3O5S — CID 69469534

IUPACN-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol
SMILESCCOCCCC[C@@](O)(c1cccc(Cl)c1Cl)C1CCCNC1.CS(=O)(=O)NCCCC(O)(c1cccc(Cl)c1)C1CCCNC1
InChIInChI=1S/C18H27Cl2NO2.C16H25ClN2O3S/c1-2-23-12-4-3-10-18(22,14-7-6-11-21-13-14)15-8-5-9-16(19)17(15)20;1-23(21,22)19-10-4-8-16(20,14-6-3-9-18-12-14)13-5-2-7-15(17)11-13/h5,8-9,14,21-22H,2-4,6-7,10-13H2,1H3;2,5,7,11,14,18-20H,3-4,6,8-10,12H2,1H3/t14?,18-;/m0./s1
InChIKeyCOFSVJJAYKWZDU-XYGCWZSBSA-N
MW721.23 g/mol
LogP6.24
Rot. Bonds15

About N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol

N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol (PubChem CID 69469534) has the molecular formula C34H52Cl3N3O5S and a molecular weight of 721.23 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol
PubChem CID69469534
Molecular FormulaC34H52Cl3N3O5S
Molecular Weight721.23 g/mol
Exact Mass719.27
IUPAC NameN-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol
SMILESCCOCCCC[C@@](O)(c1cccc(Cl)c1Cl)C1CCCNC1.CS(=O)(=O)NCCCC(O)(c1cccc(Cl)c1)C1CCCNC1
InChIInChI=1S/C18H27Cl2NO2.C16H25ClN2O3S/c1-2-23-12-4-3-10-18(22,14-7-6-11-21-13-14)15-8-5-9-16(19)17(15)20;1-23(21,22)19-10-4-8-16(20,14-6-3-9-18-12-14)13-5-2-7-15(17)11-13/h5,8-9,14,21-22H,2-4,6-7,10-13H2,1H3;2,5,7,11,14,18-20H,3-4,6,8-10,12H2,1H3/t14?,18-;/m0./s1
InChIKeyCOFSVJJAYKWZDU-XYGCWZSBSA-N
XLogP6.24
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.23
LogP ≤ 56.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol
CID 67190042
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(sulfamoylamino)butyl]piperidine
CID 59382829
1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol
CID 67191270
N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]-2-methoxypropanamide
CID 67189888
N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]formamide
CID 87545778
1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea
CID 59382838
(2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 159162026
(1S)-1-(3-chlorophenyl)-2-(2-methoxyethoxy)-1-piperidin-3-ylethanol
CID 67192489
N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]-2-methoxypropanamide;N-[(1S)-1-(2,3-difluorophenyl)-5-methoxy-1-piperidin-3-ylpentyl]propanamide
CID 69469639
(1S)-1-(3-ethylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 67188318
(1S)-1-[2-(2-chlorophenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 141142747
(1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide
CID 87846691

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol?
The IUPAC name of N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol (CID 69469534) is N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol.
What is the SMILES notation for N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol?
The canonical SMILES for N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol is CCOCCCC[C@@](O)(c1cccc(Cl)c1Cl)C1CCCNC1.CS(=O)(=O)NCCCC(O)(c1cccc(Cl)c1)C1CCCNC1.
What is the InChIKey of N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol?
The InChIKey is COFSVJJAYKWZDU-XYGCWZSBSA-N. The full InChI is InChI=1S/C18H27Cl2NO2.C16H25ClN2O3S/c1-2-23-12-4-3-10-18(22,14-7-6-11-21-13-14)15-8-5-9-16(19)17(15)20;1-23(21,22)19-10-4-8-16(20,14-6-3-9-18-12-14)13-5-2-7-15(17)11-13/h5,8-9,14,21-22H,2-4,6-7,10-13H2,1H3;2,5,7,11,14,18-20H,3-4,6,8-10,12H2,1H3/t14?,18-;/m0./s1.
What are the key properties of N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol?
N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol has a molecular weight of 721.23 g/mol, XLogP of 6.24, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]methanesulfonamide;(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol is sourced from PubChem (CID 69469534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).