2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride

C13H17Cl3N2O2S — CID 120948818

IUPAC2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride
SMILESCSc1cc(C(=O)NCC2CNCC2O)c(Cl)cc1Cl.Cl
InChIInChI=1S/C13H16Cl2N2O2S.ClH/c1-20-12-2-8(9(14)3-10(12)15)13(19)17-5-7-4-16-6-11(7)18;/h2-3,7,11,16,18H,4-6H2,1H3,(H,17,19);1H
InChIKeyXNSJYYGPRQXJMS-UHFFFAOYSA-N
MW371.72 g/mol
LogP2.45
Rot. Bonds4

About 2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride

2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride (PubChem CID 120948818) has the molecular formula C13H17Cl3N2O2S and a molecular weight of 371.72 g/mol. Its IUPAC name is 2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound Name2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride
PubChem CID120948818
Molecular FormulaC13H17Cl3N2O2S
Molecular Weight371.72 g/mol
Exact Mass370.01
IUPAC Name2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride
SMILESCSc1cc(C(=O)NCC2CNCC2O)c(Cl)cc1Cl.Cl
InChIInChI=1S/C13H16Cl2N2O2S.ClH/c1-20-12-2-8(9(14)3-10(12)15)13(19)17-5-7-4-16-6-11(7)18;/h2-3,7,11,16,18H,4-6H2,1H3,(H,17,19);1H
InChIKeyXNSJYYGPRQXJMS-UHFFFAOYSA-N
XLogP2.45
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.72
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-iodobenzamide;hydrochloride
CID 120946362
2,4-dichloro-5-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119511689
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride
CID 120944879
4-chloro-2-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 120945409
2,4-dichloro-5-methylsulfanyl-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535242
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-(3-methylbutanoylamino)benzamide;hydrochloride
CID 120948248
2,4-dichloro-N-[2-(ethylamino)ethyl]-5-methylsulfanylbenzamide;hydrochloride
CID 119506464
5-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylbenzamide;hydrochloride
CID 120946846
N-(3-amino-2-methylpropyl)-2,4-dichloro-5-methylsulfanylbenzamide;hydrochloride
CID 119996337
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
CID 120943236
2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide
CID 119431280
N-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide
CID 119406414

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride?
The IUPAC name of 2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride (CID 120948818) is 2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for 2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride?
The canonical SMILES for 2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride is CSc1cc(C(=O)NCC2CNCC2O)c(Cl)cc1Cl.Cl.
What is the InChIKey of 2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride?
The InChIKey is XNSJYYGPRQXJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2S.ClH/c1-20-12-2-8(9(14)3-10(12)15)13(19)17-5-7-4-16-6-11(7)18;/h2-3,7,11,16,18H,4-6H2,1H3,(H,17,19);1H.
What are the key properties of 2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride?
2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride has a molecular weight of 371.72 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 120948818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).