N-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide

C23H34Cl2N2OS2 — CID 22120699

IUPACN-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCCSC1(SCC)CCC(N2CCCC2)C(N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H34Cl2N2OS2/c1-4-29-23(30-5-2)11-10-20(27-12-6-7-13-27)21(16-23)26(3)22(28)15-17-8-9-18(24)19(25)14-17/h8-9,14,20-21H,4-7,10-13,15-16H2,1-3H3
InChIKeyKGPXCNXFDGZDQZ-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.21
Rot. Bonds8

About N-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide

N-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (PubChem CID 22120699) has the molecular formula C23H34Cl2N2OS2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
PubChem CID22120699
Molecular FormulaC23H34Cl2N2OS2
Molecular Weight489.58 g/mol
Exact Mass488.15
IUPAC NameN-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCCSC1(SCC)CCC(N2CCCC2)C(N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H34Cl2N2OS2/c1-4-29-23(30-5-2)11-10-20(27-12-6-7-13-27)21(16-23)26(3)22(28)15-17-8-9-18(24)19(25)14-17/h8-9,14,20-21H,4-7,10-13,15-16H2,1-3H3
InChIKeyKGPXCNXFDGZDQZ-UHFFFAOYSA-N
XLogP6.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;hydrochloride
CID 19872097
2-(3,4-dichlorophenyl)-N-methyl-N-(8-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-7-yl)acetamide
CID 22120695
2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-8-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-7-yl]acetamide
CID 70180174
2-(3,4-dichlorophenyl)-N-(4,4-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide
CID 13375664
2-(3,4-dichlorophenyl)-N-(5-hydroxyimino-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide
CID 73472313
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2R)-3-oxo-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 22827143
2-(3,4-dichlorophenyl)-N-(4,5-dimethoxy-2-pyrrolidin-1-ylcyclohexyl)-N-methylacetamide
CID 14673811
2-(3,4-dichlorophenyl)-N-methyl-N-[(5S,7R,8R)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide;methanesulfonic acid
CID 11957718
2-(3,4-dichlorophenyl)-N-[(1S,2S)-2-(2,5-dihydropyrrol-1-yl)cyclohexyl]-N-methylacetamide;hydrochloride
CID 54611533
2-(3,4-dichlorophenyl)-N-[(1R,2R)-5,5-diethyl-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;2-(3,4-dichlorophenyl)-N-[(1R,2R)-4-ethyl-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-pyrrolidin-1-ylcyclohexyl]-N-methylacetamide;methane
CID 158821121
2-(3-chlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide
CID 14771377
2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclohexyl]ethanethioamide
CID 6712725

Frequently Asked Questions

What is the IUPAC name of N-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The IUPAC name of N-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (CID 22120699) is N-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The canonical SMILES for N-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide is CCSC1(SCC)CCC(N2CCCC2)C(N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of N-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The InChIKey is KGPXCNXFDGZDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34Cl2N2OS2/c1-4-29-23(30-5-2)11-10-20(27-12-6-7-13-27)21(16-23)26(3)22(28)15-17-8-9-18(24)19(25)14-17/h8-9,14,20-21H,4-7,10-13,15-16H2,1-3H3.
What are the key properties of N-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
N-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide has a molecular weight of 489.58 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5-bis(ethylsulfanyl)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4-dichlorophenyl)-N-methylacetamide is sourced from PubChem (CID 22120699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).