2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride

C18H22Cl3NOS — CID 68588499

IUPAC2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
SMILESCC(N)(CO)CCCc1ccc(Sc2cccc(Cl)c2)cc1Cl.Cl
InChIInChI=1S/C18H21Cl2NOS.ClH/c1-18(21,12-22)9-3-4-13-7-8-16(11-17(13)20)23-15-6-2-5-14(19)10-15;/h2,5-8,10-11,22H,3-4,9,12,21H2,1H3;1H
InChIKeyISWRYEBWSDOJDG-UHFFFAOYSA-N
MW406.81 g/mol
LogP5.60
Rot. Bonds7

About 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride

2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride (PubChem CID 68588499) has the molecular formula C18H22Cl3NOS and a molecular weight of 406.81 g/mol. Its IUPAC name is 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
PubChem CID68588499
Molecular FormulaC18H22Cl3NOS
Molecular Weight406.81 g/mol
Exact Mass405.05
IUPAC Name2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
SMILESCC(N)(CO)CCCc1ccc(Sc2cccc(Cl)c2)cc1Cl.Cl
InChIInChI=1S/C18H21Cl2NOS.ClH/c1-18(21,12-22)9-3-4-13-7-8-16(11-17(13)20)23-15-6-2-5-14(19)10-15;/h2,5-8,10-11,22H,3-4,9,12,21H2,1H3;1H
InChIKeyISWRYEBWSDOJDG-UHFFFAOYSA-N
XLogP5.60
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.81
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride?
The IUPAC name of 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride (CID 68588499) is 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride.
What is the SMILES notation for 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride?
The canonical SMILES for 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride is CC(N)(CO)CCCc1ccc(Sc2cccc(Cl)c2)cc1Cl.Cl.
What is the InChIKey of 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride?
The InChIKey is ISWRYEBWSDOJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NOS.ClH/c1-18(21,12-22)9-3-4-13-7-8-16(11-17(13)20)23-15-6-2-5-14(19)10-15;/h2,5-8,10-11,22H,3-4,9,12,21H2,1H3;1H.
What are the key properties of 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride?
2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride has a molecular weight of 406.81 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-chloro-4-(3-chlorophenyl)sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride is sourced from PubChem (CID 68588499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).