N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride

C20H23Cl2FN2OS — CID 119476072

IUPACN-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)C(Sc2ccc(F)c(Cl)c2)c2ccccc2)CC1
InChIInChI=1S/C20H22ClFN2OS.ClH/c21-17-12-16(10-11-18(17)22)26-19(13-4-2-1-3-5-13)20(25)24-15-8-6-14(23)7-9-15;/h1-5,10-12,14-15,19H,6-9,23H2,(H,24,25);1H
InChIKeyPYMRWSLEVDAXNB-UHFFFAOYSA-N
MW429.39 g/mol
LogP5.12
Rot. Bonds5

About N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride

N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride (PubChem CID 119476072) has the molecular formula C20H23Cl2FN2OS and a molecular weight of 429.39 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride
PubChem CID119476072
Molecular FormulaC20H23Cl2FN2OS
Molecular Weight429.39 g/mol
Exact Mass428.09
IUPAC NameN-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)C(Sc2ccc(F)c(Cl)c2)c2ccccc2)CC1
InChIInChI=1S/C20H22ClFN2OS.ClH/c21-17-12-16(10-11-18(17)22)26-19(13-4-2-1-3-5-13)20(25)24-15-8-6-14(23)7-9-15;/h1-5,10-12,14-15,19H,6-9,23H2,(H,24,25);1H
InChIKeyPYMRWSLEVDAXNB-UHFFFAOYSA-N
XLogP5.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenyl-N-piperidin-4-ylacetamide
CID 119387427
N-(4-aminocyclohexyl)-2-phenyl-2-phenylsulfanylacetamide
CID 119474355
(2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 9038377
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119484677
(2S)-2-(4-tert-butylphenyl)sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 9042642
N-(4-aminocyclohexyl)-2-chloro-2-phenylacetamide
CID 62318890
2-(2,4-difluorophenyl)sulfanyl-2-phenyl-N-piperidin-4-ylacetamide
CID 119389227
2-amino-N-(4-aminocyclohexyl)-2-phenylacetamide
CID 62320729
N-(4-aminocyclohexyl)-2-(2-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 119478329
N-(4-aminocyclohexyl)-2-(3-chlorophenyl)propanamide;hydrochloride
CID 119478530
N-(4-aminocyclohexyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 119477035
N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenoxy)acetamide;hydrochloride
CID 119476502

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride (CID 119476072) is N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride is Cl.NC1CCC(NC(=O)C(Sc2ccc(F)c(Cl)c2)c2ccccc2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride?
The InChIKey is PYMRWSLEVDAXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2OS.ClH/c21-17-12-16(10-11-18(17)22)26-19(13-4-2-1-3-5-13)20(25)24-15-8-6-14(23)7-9-15;/h1-5,10-12,14-15,19H,6-9,23H2,(H,24,25);1H.
What are the key properties of N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride?
N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride has a molecular weight of 429.39 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenyl)sulfanyl-2-phenylacetamide;hydrochloride is sourced from PubChem (CID 119476072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).