N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

C21H24N2O4S — CID 43010479

IUPACN-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCOc1ccc(NC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1OC
InChIInChI=1S/C21H24N2O4S/c1-26-17-10-9-15(13-18(17)27-2)22-21(25)16-7-3-4-8-19(16)28-14-20(24)23-11-5-6-12-23/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,22,25)
InChIKeyKPQCYYKYHZJGNQ-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.67
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (PubChem CID 43010479) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
PubChem CID43010479
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCOc1ccc(NC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1OC
InChIInChI=1S/C21H24N2O4S/c1-26-17-10-9-15(13-18(17)27-2)22-21(25)16-7-3-4-8-19(16)28-14-20(24)23-11-5-6-12-23/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,22,25)
InChIKeyKPQCYYKYHZJGNQ-UHFFFAOYSA-N
XLogP3.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylsulfanylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 39754583
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-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628688
N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 26086320
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 34440758
N-(4-morpholin-4-ylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 5206302
N-(4-butylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628497
N-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 47100068
N-(2,3-dimethylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 8714275
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 55567210
N-(3,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 18105958

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (CID 43010479) is N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is COc1ccc(NC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is KPQCYYKYHZJGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-26-17-10-9-15(13-18(17)27-2)22-21(25)16-7-3-4-8-19(16)28-14-20(24)23-11-5-6-12-23/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,22,25).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 400.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 43010479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).