N-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline

C28H32Cl2N2OS — CID 142014380

IUPACN-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline
SMILESClc1ccc(Cl)c(N(Cc2ccccc2OCCCN2CCCCC2)SCc2ccccc2)c1
InChIInChI=1S/C28H32Cl2N2OS/c29-25-14-15-26(30)27(20-25)32(34-22-23-10-3-1-4-11-23)21-24-12-5-6-13-28(24)33-19-9-18-31-16-7-2-8-17-31/h1,3-6,10-15,20H,2,7-9,16-19,21-22H2
InChIKeyDIWMANQDGRRAPQ-UHFFFAOYSA-N
MW515.55 g/mol
LogP8.10
Rot. Bonds11

About N-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline

N-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline (PubChem CID 142014380) has the molecular formula C28H32Cl2N2OS and a molecular weight of 515.55 g/mol. Its IUPAC name is N-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline.

Molecular Properties

Compound NameN-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline
PubChem CID142014380
Molecular FormulaC28H32Cl2N2OS
Molecular Weight515.55 g/mol
Exact Mass514.16
IUPAC NameN-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline
SMILESClc1ccc(Cl)c(N(Cc2ccccc2OCCCN2CCCCC2)SCc2ccccc2)c1
InChIInChI=1S/C28H32Cl2N2OS/c29-25-14-15-26(30)27(20-25)32(34-22-23-10-3-1-4-11-23)21-24-12-5-6-13-28(24)33-19-9-18-31-16-7-2-8-17-31/h1,3-6,10-15,20H,2,7-9,16-19,21-22H2
InChIKeyDIWMANQDGRRAPQ-UHFFFAOYSA-N
XLogP8.10
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,5-dichlorophenyl)-1-phenyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]methanesulfonamide;hydrochloride
CID 22275065
(E)-N-(2,5-dichlorophenyl)-2-phenyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]ethenesulfonamide
CID 22276133
2-chloro-N-(4-chlorophenyl)sulfanyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyridin-3-amine
CID 142013997
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine
CID 10496628
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane
CID 2944028
1-[2-(3-piperidin-1-ylpropoxy)phenyl]propan-2-one
CID 142037946
4-bromo-N-(2,5-difluorophenyl)-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]benzenesulfonamide
CID 22276214

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline?
The IUPAC name of N-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline (CID 142014380) is N-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline.
What is the SMILES notation for N-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline?
The canonical SMILES for N-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline is Clc1ccc(Cl)c(N(Cc2ccccc2OCCCN2CCCCC2)SCc2ccccc2)c1.
What is the InChIKey of N-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline?
The InChIKey is DIWMANQDGRRAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N2OS/c29-25-14-15-26(30)27(20-25)32(34-22-23-10-3-1-4-11-23)21-24-12-5-6-13-28(24)33-19-9-18-31-16-7-2-8-17-31/h1,3-6,10-15,20H,2,7-9,16-19,21-22H2.
What are the key properties of N-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline?
N-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline has a molecular weight of 515.55 g/mol, XLogP of 8.10, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfanyl-2,5-dichloro-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline is sourced from PubChem (CID 142014380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).