1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid

C22H24ClNO4S — CID 70446673

IUPAC1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid
SMILESClc1ccc(SC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H20ClNS.C4H4O4/c19-16-6-8-17(9-7-16)21-18-10-12-20(13-11-18)14-15-4-2-1-3-5-15;5-3(6)1-2-4(7)8/h1-9,18H,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQILYTZMJLNDLRZ-BTJKTKAUSA-N
MW433.96 g/mol
LogP4.81
Rot. Bonds6

About 1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid

1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid (PubChem CID 70446673) has the molecular formula C22H24ClNO4S and a molecular weight of 433.96 g/mol. Its IUPAC name is 1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid
PubChem CID70446673
Molecular FormulaC22H24ClNO4S
Molecular Weight433.96 g/mol
Exact Mass433.11
IUPAC Name1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid
SMILESClc1ccc(SC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H20ClNS.C4H4O4/c19-16-6-8-17(9-7-16)21-18-10-12-20(13-11-18)14-15-4-2-1-3-5-15;5-3(6)1-2-4(7)8/h1-9,18H,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQILYTZMJLNDLRZ-BTJKTKAUSA-N
XLogP4.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]methyl]benzoic acid
CID 122029319
1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)
CID 6436573
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 1076471
1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidine
CID 143703750
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid
CID 70359716
N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide
CID 2814922
1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid
CID 20840171
tert-butyl (1-benzylpiperidin-4-yl)arsanylformate
CID 173186373
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid
CID 19390935
1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035787
4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid
CID 67812960

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid?
The IUPAC name of 1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid (CID 70446673) is 1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid is Clc1ccc(SC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid?
The InChIKey is QILYTZMJLNDLRZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H20ClNS.C4H4O4/c19-16-6-8-17(9-7-16)21-18-10-12-20(13-11-18)14-15-4-2-1-3-5-15;5-3(6)1-2-4(7)8/h1-9,18H,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid?
1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid has a molecular weight of 433.96 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70446673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).