S-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride

C23H27Cl3N2O2S — CID 162328297

IUPACS-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride
SMILESCC1(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)[C@@H](N)Cc2ccccc2)CCCCC1.Cl
InChIInChI=1S/C23H26Cl2N2O2S.ClH/c1-23(10-6-3-7-11-23)22(29)27-19-13-16(24)17(25)14-20(19)30-21(28)18(26)12-15-8-4-2-5-9-15;/h2,4-5,8-9,13-14,18H,3,6-7,10-12,26H2,1H3,(H,27,29);1H/t18-;/m0./s1
InChIKeyXJQNRJJBPDZKDR-FERBBOLQSA-N
MW501.91 g/mol
LogP6.51
Rot. Bonds6

About S-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride

S-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride (PubChem CID 162328297) has the molecular formula C23H27Cl3N2O2S and a molecular weight of 501.91 g/mol. Its IUPAC name is S-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride.

Molecular Properties

Compound NameS-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride
PubChem CID162328297
Molecular FormulaC23H27Cl3N2O2S
Molecular Weight501.91 g/mol
Exact Mass500.09
IUPAC NameS-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride
SMILESCC1(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)[C@@H](N)Cc2ccccc2)CCCCC1.Cl
InChIInChI=1S/C23H26Cl2N2O2S.ClH/c1-23(10-6-3-7-11-23)22(29)27-19-13-16(24)17(25)14-20(19)30-21(28)18(26)12-15-8-4-2-5-9-15;/h2,4-5,8-9,13-14,18H,3,6-7,10-12,26H2,1H3,(H,27,29);1H/t18-;/m0./s1
InChIKeyXJQNRJJBPDZKDR-FERBBOLQSA-N
XLogP6.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.91
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[4-amino-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2-phenylethanethioate
CID 88968594
[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
CID 166817254
N-(2,3-dichlorophenyl)-1-methylcyclohexane-1-carboxamide
CID 141000204
S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate
CID 22956361
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
CID 22956219
N-(2-chloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide
CID 102261285
1-methyl-N-(5-methyl-2-phenylsulfanylcarbonylsulfanylphenyl)cyclohexane-1-carboxamide
CID 89417733
S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride
CID 162334288
2-amino-N-[1-(hydroxymethyl)cyclohexyl]-3-phenylpropanamide
CID 62553374
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate
CID 59902913
N-(1-acetylcyclohexyl)-2-amino-3-phenylpropanamide
CID 20668330
1-[(2S)-2-amino-3-phenylpropanoyl]-3-methylpiperidine-3-carboxylic acid
CID 63134188

Frequently Asked Questions

What is the IUPAC name of S-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride?
The IUPAC name of S-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride (CID 162328297) is S-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride.
What is the SMILES notation for S-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride?
The canonical SMILES for S-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride is CC1(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)[C@@H](N)Cc2ccccc2)CCCCC1.Cl.
What is the InChIKey of S-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride?
The InChIKey is XJQNRJJBPDZKDR-FERBBOLQSA-N. The full InChI is InChI=1S/C23H26Cl2N2O2S.ClH/c1-23(10-6-3-7-11-23)22(29)27-19-13-16(24)17(25)14-20(19)30-21(28)18(26)12-15-8-4-2-5-9-15;/h2,4-5,8-9,13-14,18H,3,6-7,10-12,26H2,1H3,(H,27,29);1H/t18-;/m0./s1.
What are the key properties of S-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride?
S-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride has a molecular weight of 501.91 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride is sourced from PubChem (CID 162328297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).