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

C21H22Cl2N2O2S — CID 25163379

IUPACN-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C21H22Cl2N2O2S/c1-24(13-15-8-9-17(22)18(23)12-15)21(27)16-6-2-3-7-19(16)28-14-20(26)25-10-4-5-11-25/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3
InChIKeyCZPHTWOAUNVBHA-UHFFFAOYSA-N
MW437.39 g/mol
LogP4.98
Rot. Bonds6

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

N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (PubChem CID 25163379) has the molecular formula C21H22Cl2N2O2S and a molecular weight of 437.39 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
PubChem CID25163379
Molecular FormulaC21H22Cl2N2O2S
Molecular Weight437.39 g/mol
Exact Mass436.08
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C21H22Cl2N2O2S/c1-24(13-15-8-9-17(22)18(23)12-15)21(27)16-6-2-3-7-19(16)28-14-20(26)25-10-4-5-11-25/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3
InChIKeyCZPHTWOAUNVBHA-UHFFFAOYSA-N
XLogP4.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methoxyphenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 24982501
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 24981867
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 17426516
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 42990126
N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 60607380
N-[(3,4-dichlorophenyl)methyl]-N,2-dimethylbenzamide
CID 112792499
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzamide
CID 18081456
3-[(3,4-dichlorophenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78860526
N-[(3-chlorophenyl)methyl]-N-methyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 55332451
N-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 47100068
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43351408

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (CID 25163379) is N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1SCC(=O)N1CCCC1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is CZPHTWOAUNVBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2S/c1-24(13-15-8-9-17(22)18(23)12-15)21(27)16-6-2-3-7-19(16)28-14-20(26)25-10-4-5-11-25/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 437.39 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 25163379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).