ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride

C15H22ClN3O6S — CID 119969759

IUPACethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCNCC2C)cc([N+](=O)[O-])c1C.Cl
InChIInChI=1S/C15H21N3O6S.ClH/c1-4-24-15(19)13-7-12(8-14(11(13)3)18(20)21)25(22,23)17-6-5-16-9-10(17)2;/h7-8,10,16H,4-6,9H2,1-3H3;1H
InChIKeyKFZNXHYCHHYDGV-UHFFFAOYSA-N
MW407.88 g/mol
LogP1.48
Rot. Bonds5

About ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride

ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride (PubChem CID 119969759) has the molecular formula C15H22ClN3O6S and a molecular weight of 407.88 g/mol. Its IUPAC name is ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride
PubChem CID119969759
Molecular FormulaC15H22ClN3O6S
Molecular Weight407.88 g/mol
Exact Mass407.09
IUPAC Nameethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCNCC2C)cc([N+](=O)[O-])c1C.Cl
InChIInChI=1S/C15H21N3O6S.ClH/c1-4-24-15(19)13-7-12(8-14(11(13)3)18(20)21)25(22,23)17-6-5-16-9-10(17)2;/h7-8,10,16H,4-6,9H2,1-3H3;1H
InChIKeyKFZNXHYCHHYDGV-UHFFFAOYSA-N
XLogP1.48
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119969997
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 120708067
ethyl 4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120716936
ethyl 2-methyl-5-[4-(methylamino)piperidin-1-yl]sulfonyl-3-nitrobenzoate;hydrochloride
CID 119979896
ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate
CID 119977576
ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119968362
methyl 2-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 119970177
ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 119969798
(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992
ethyl 2-methyl-3-nitro-5-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721539
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119970134
1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969721

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride?
The IUPAC name of ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride (CID 119969759) is ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride.
What is the SMILES notation for ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride?
The canonical SMILES for ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride is CCOC(=O)c1cc(S(=O)(=O)N2CCNCC2C)cc([N+](=O)[O-])c1C.Cl.
What is the InChIKey of ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride?
The InChIKey is KFZNXHYCHHYDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S.ClH/c1-4-24-15(19)13-7-12(8-14(11(13)3)18(20)21)25(22,23)17-6-5-16-9-10(17)2;/h7-8,10,16H,4-6,9H2,1-3H3;1H.
What are the key properties of ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride?
ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride has a molecular weight of 407.88 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride is sourced from PubChem (CID 119969759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).