ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride

C14H21ClN2O4S — CID 120716936

IUPACethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCNC[C@H]2C)cc1.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-3-20-14(17)12-4-6-13(7-5-12)21(18,19)16-9-8-15-10-11(16)2;/h4-7,11,15H,3,8-10H2,1-2H3;1H/t11-;/m1./s1
InChIKeyPOHHIDFCAIAICU-RFVHGSKJSA-N
MW348.85 g/mol
LogP1.27
Rot. Bonds4

About ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride

ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 120716936) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID120716936
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Nameethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCNC[C@H]2C)cc1.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-3-20-14(17)12-4-6-13(7-5-12)21(18,19)16-9-8-15-10-11(16)2;/h4-7,11,15H,3,8-10H2,1-2H3;1H/t11-;/m1./s1
InChIKeyPOHHIDFCAIAICU-RFVHGSKJSA-N
XLogP1.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119969997
2-methyl-1-(4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119969701
N-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119969796
ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride
CID 119969759
N-methyl-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzamide
CID 82755291
(2R)-2-methyl-1-(4-methylsulfonylphenyl)sulfonylpiperazine;hydrochloride
CID 120716978
methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 119970177
(2S)-1-(4-iodophenyl)sulfonyl-2-methylpiperazine
CID 82755760
N-[4-(2-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 119969812
ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 119969798
(2R)-1-(3,4-dimethylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716906
2-methyl-1-(4-propoxyphenyl)sulfonylpiperazine
CID 62672257

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride (CID 120716936) is ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride is CCOC(=O)c1ccc(S(=O)(=O)N2CCNC[C@H]2C)cc1.Cl.
What is the InChIKey of ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is POHHIDFCAIAICU-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H20N2O4S.ClH/c1-3-20-14(17)12-4-6-13(7-5-12)21(18,19)16-9-8-15-10-11(16)2;/h4-7,11,15H,3,8-10H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride?
ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 348.85 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 120716936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).