methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride

C13H18Cl2N2O4S — CID 119970165

IUPACmethyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cl)cc1S(=O)(=O)N1CCNCC1C.Cl
InChIInChI=1S/C13H17ClN2O4S.ClH/c1-9-8-15-5-6-16(9)21(18,19)12-7-10(14)3-4-11(12)13(17)20-2;/h3-4,7,9,15H,5-6,8H2,1-2H3;1H
InChIKeyDUDIIRPJVHVXNX-UHFFFAOYSA-N
MW369.27 g/mol
LogP1.53
Rot. Bonds3

About methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride

methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride (PubChem CID 119970165) has the molecular formula C13H18Cl2N2O4S and a molecular weight of 369.27 g/mol. Its IUPAC name is methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
PubChem CID119970165
Molecular FormulaC13H18Cl2N2O4S
Molecular Weight369.27 g/mol
Exact Mass368.04
IUPAC Namemethyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cl)cc1S(=O)(=O)N1CCNCC1C.Cl
InChIInChI=1S/C13H17ClN2O4S.ClH/c1-9-8-15-5-6-16(9)21(18,19)12-7-10(14)3-4-11(12)13(17)20-2;/h3-4,7,9,15H,5-6,8H2,1-2H3;1H
InChIKeyDUDIIRPJVHVXNX-UHFFFAOYSA-N
XLogP1.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate
CID 82756367
1-(5-chloro-2-fluorophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120894010
methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120894717
methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 119970177
1-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpiperazine
CID 62672963
methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119969763
methyl 4-methyl-3-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 62671544
methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride
CID 119989643
methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
CID 119969979
1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969956
methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120764590
methyl 3-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 62673312

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride (CID 119970165) is methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride is COC(=O)c1ccc(Cl)cc1S(=O)(=O)N1CCNCC1C.Cl.
What is the InChIKey of methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
The InChIKey is DUDIIRPJVHVXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S.ClH/c1-9-8-15-5-6-16(9)21(18,19)12-7-10(14)3-4-11(12)13(17)20-2;/h3-4,7,9,15H,5-6,8H2,1-2H3;1H.
What are the key properties of methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride?
methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride has a molecular weight of 369.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119970165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).