2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride

C13H17Cl3N2OS — CID 119551765

IUPAC2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCSc1cc(C(=O)N(C)C2CCNC2)c(Cl)cc1Cl.Cl
InChIInChI=1S/C13H16Cl2N2OS.ClH/c1-17(8-3-4-16-7-8)13(18)9-5-12(19-2)11(15)6-10(9)14;/h5-6,8,16H,3-4,7H2,1-2H3;1H
InChIKeyVQIOHWCGLSQLTE-UHFFFAOYSA-N
MW355.72 g/mol
LogP3.57
Rot. Bonds3

About 2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride

2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride (PubChem CID 119551765) has the molecular formula C13H17Cl3N2OS and a molecular weight of 355.72 g/mol. Its IUPAC name is 2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
PubChem CID119551765
Molecular FormulaC13H17Cl3N2OS
Molecular Weight355.72 g/mol
Exact Mass354.01
IUPAC Name2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCSc1cc(C(=O)N(C)C2CCNC2)c(Cl)cc1Cl.Cl
InChIInChI=1S/C13H16Cl2N2OS.ClH/c1-17(8-3-4-16-7-8)13(18)9-5-12(19-2)11(15)6-10(9)14;/h5-6,8,16H,3-4,7H2,1-2H3;1H
InChIKeyVQIOHWCGLSQLTE-UHFFFAOYSA-N
XLogP3.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.72
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4,5-difluoro-N-methyl-N-piperidin-4-ylbenzamide
CID 119443353
2,4-dichloro-N-methyl-5-methylsulfonyl-N-piperidin-4-ylbenzamide
CID 154759790
3,5-dichloro-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 63298248
2,4-dichloro-5-methylsulfanyl-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535242
2,4-dichloro-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119444290
5-(tert-butylcarbamoylamino)-2-chloro-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119551027
2-chloro-5-(3,3-dimethylbutanoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119554824
2,3-difluoro-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119554382
3-chloro-4-iodo-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 103806752
2,4-dichloro-5-fluoro-N-(2-methylpropyl)-N-pyrrolidin-3-ylbenzamide
CID 11209793
N,4-dimethyl-N-pyrrolidin-3-yl-1H-pyrrole-3-carboxamide
CID 119550200
N,3,5-trimethyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119551819

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The IUPAC name of 2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride (CID 119551765) is 2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for 2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The canonical SMILES for 2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride is CSc1cc(C(=O)N(C)C2CCNC2)c(Cl)cc1Cl.Cl.
What is the InChIKey of 2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The InChIKey is VQIOHWCGLSQLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2OS.ClH/c1-17(8-3-4-16-7-8)13(18)9-5-12(19-2)11(15)6-10(9)14;/h5-6,8,16H,3-4,7H2,1-2H3;1H.
What are the key properties of 2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride has a molecular weight of 355.72 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-methyl-5-methylsulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 119551765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).