N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

C23H26Cl2N2O2S — CID 60607380

IUPACN-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCC(C)(CNC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H26Cl2N2O2S/c1-23(2,16-9-10-18(24)19(25)13-16)15-26-22(29)17-7-3-4-8-20(17)30-14-21(28)27-11-5-6-12-27/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,26,29)
InChIKeyLNCRRKSZXDFQJM-UHFFFAOYSA-N
MW465.45 g/mol
LogP5.42
Rot. Bonds7

About N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (PubChem CID 60607380) has the molecular formula C23H26Cl2N2O2S and a molecular weight of 465.45 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
PubChem CID60607380
Molecular FormulaC23H26Cl2N2O2S
Molecular Weight465.45 g/mol
Exact Mass464.11
IUPAC NameN-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCC(C)(CNC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H26Cl2N2O2S/c1-23(2,16-9-10-18(24)19(25)13-16)15-26-22(29)17-7-3-4-8-20(17)30-14-21(28)27-11-5-6-12-27/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,26,29)
InChIKeyLNCRRKSZXDFQJM-UHFFFAOYSA-N
XLogP5.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 47100068
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 25163379
N-[2-(ethylamino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 119507987
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-pentylbenzamide
CID 112759734
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-(2-phenylethyl)benzamide
CID 24817982
N-(3-chlorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 26086407
N-(3-chloro-4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 4781650
N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride
CID 119407692
(2R)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]amino]propanoic acid
CID 119244244
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-(1-phenylethyl)benzamide
CID 24980996
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-(3-propan-2-yloxypropyl)benzamide
CID 4795071

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (CID 60607380) is N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is CC(C)(CNC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is LNCRRKSZXDFQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O2S/c1-23(2,16-9-10-18(24)19(25)13-16)15-26-22(29)17-7-3-4-8-20(17)30-14-21(28)27-11-5-6-12-27/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3,(H,26,29).
What are the key properties of N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 465.45 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 60607380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).