2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate

C27H40ClN5O2S — CID 10324818

IUPAC2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate
SMILESNCCCCC(N)C(=O)OCCN1CCN(CCCNc2cc(Cl)ccc2Sc2ccccc2)CC1
InChIInChI=1S/C27H40ClN5O2S/c28-22-10-11-26(36-23-7-2-1-3-8-23)25(21-22)31-13-6-14-32-15-17-33(18-16-32)19-20-35-27(34)24(30)9-4-5-12-29/h1-3,7-8,10-11,21,24,31H,4-6,9,12-20,29-30H2
InChIKeyQGHGXTZQAGSYNM-UHFFFAOYSA-N
MW534.17 g/mol
LogP3.91
Rot. Bonds15

About 2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate

2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate (PubChem CID 10324818) has the molecular formula C27H40ClN5O2S and a molecular weight of 534.17 g/mol. Its IUPAC name is 2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate.

Molecular Properties

Compound Name2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate
PubChem CID10324818
Molecular FormulaC27H40ClN5O2S
Molecular Weight534.17 g/mol
Exact Mass533.26
IUPAC Name2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate
SMILESNCCCCC(N)C(=O)OCCN1CCN(CCCNc2cc(Cl)ccc2Sc2ccccc2)CC1
InChIInChI=1S/C27H40ClN5O2S/c28-22-10-11-26(36-23-7-2-1-3-8-23)25(21-22)31-13-6-14-32-15-17-33(18-16-32)19-20-35-27(34)24(30)9-4-5-12-29/h1-3,7-8,10-11,21,24,31H,4-6,9,12-20,29-30H2
InChIKeyQGHGXTZQAGSYNM-UHFFFAOYSA-N
XLogP3.91
TPSA96.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.17
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate 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

5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline
CID 25172586
N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine
CID 171353186
2-[4-(2-aminoethyl)piperazin-1-yl]-2-oxo-N-(2-phenylsulfanylphenyl)acetamide
CID 108515107
N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline
CID 10601342
3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
CID 11642577
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
2-piperidin-1-ylethyl 4-(6-aminohexylamino)-5-chloro-2-methoxybenzoate
CID 11026017
4-amino-N-(2-phenylsulfanylphenyl)butanamide
CID 61253617
phenyl 4-(4-aminobutyl)piperazine-1-carboxylate
CID 43252406
2-piperidin-1-ylethyl N-(5-chloro-2-methylphenyl)carbamate
CID 30014
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 55696937
2-(4-chloro-2-morpholin-4-ylsulfonylphenoxy)-N-(2-phenylsulfanylphenyl)acetamide
CID 30147319

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate?
The IUPAC name of 2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate (CID 10324818) is 2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate.
What is the SMILES notation for 2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate?
The canonical SMILES for 2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate is NCCCCC(N)C(=O)OCCN1CCN(CCCNc2cc(Cl)ccc2Sc2ccccc2)CC1.
What is the InChIKey of 2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate?
The InChIKey is QGHGXTZQAGSYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClN5O2S/c28-22-10-11-26(36-23-7-2-1-3-8-23)25(21-22)31-13-6-14-32-15-17-33(18-16-32)19-20-35-27(34)24(30)9-4-5-12-29/h1-3,7-8,10-11,21,24,31H,4-6,9,12-20,29-30H2.
What are the key properties of 2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate?
2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate has a molecular weight of 534.17 g/mol, XLogP of 3.91, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate is sourced from PubChem (CID 10324818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).