methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride

C12H19ClN2O5S2 — CID 119969979

IUPACmethyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(OC)c(S(=O)(=O)N2CCNCC2C)s1.Cl
InChIInChI=1S/C12H18N2O5S2.ClH/c1-8-7-13-4-5-14(8)21(16,17)12-9(18-2)6-10(20-12)11(15)19-3;/h6,8,13H,4-5,7H2,1-3H3;1H
InChIKeyIWXZOMNJUFMKRX-UHFFFAOYSA-N
MW370.88 g/mol
LogP0.95
Rot. Bonds4

About methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride

methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride (PubChem CID 119969979) has the molecular formula C12H19ClN2O5S2 and a molecular weight of 370.88 g/mol. Its IUPAC name is methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
PubChem CID119969979
Molecular FormulaC12H19ClN2O5S2
Molecular Weight370.88 g/mol
Exact Mass370.04
IUPAC Namemethyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(OC)c(S(=O)(=O)N2CCNCC2C)s1.Cl
InChIInChI=1S/C12H18N2O5S2.ClH/c1-8-7-13-4-5-14(8)21(16,17)12-9(18-2)6-10(20-12)11(15)19-3;/h6,8,13H,4-5,7H2,1-3H3;1H
InChIKeyIWXZOMNJUFMKRX-UHFFFAOYSA-N
XLogP0.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride
CID 120719174
methyl 5-(4-aminopiperidin-1-yl)sulfonyl-4-methoxythiophene-2-carboxylate;hydrochloride
CID 119959228
methyl 4-methoxy-5-[4-(methylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
CID 119980139
methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119970165
methyl 3-bromo-4-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119969763
methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate
CID 82756367
methyl 4-methyl-3-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 62671544
(2S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717062
methyl 4-methoxy-5-(piperidin-4-ylsulfamoyl)thiophene-2-carboxylate;hydrochloride
CID 119960673
1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120708143
1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969956
methyl 4-methoxy-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 119978369

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride (CID 119969979) is methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride is COC(=O)c1cc(OC)c(S(=O)(=O)N2CCNCC2C)s1.Cl.
What is the InChIKey of methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride?
The InChIKey is IWXZOMNJUFMKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2.ClH/c1-8-7-13-4-5-14(8)21(16,17)12-9(18-2)6-10(20-12)11(15)19-3;/h6,8,13H,4-5,7H2,1-3H3;1H.
What are the key properties of methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride?
methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 119969979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).