methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride

C13H14ClNO4S2 — CID 130345207

IUPACmethyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1.Cl
InChIInChI=1S/C13H13NO4S2.ClH/c1-18-13(15)9-3-2-4-11(7-9)20(16,17)12-6-5-10(8-14)19-12;/h2-7H,8,14H2,1H3;1H
InChIKeyRRJOQGQLAWFVJM-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.25
Rot. Bonds4

About methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride

methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride (PubChem CID 130345207) has the molecular formula C13H14ClNO4S2 and a molecular weight of 347.85 g/mol. Its IUPAC name is methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride
PubChem CID130345207
Molecular FormulaC13H14ClNO4S2
Molecular Weight347.85 g/mol
Exact Mass347.01
IUPAC Namemethyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1.Cl
InChIInChI=1S/C13H13NO4S2.ClH/c1-18-13(15)9-3-2-4-11(7-9)20(16,17)12-6-5-10(8-14)19-12;/h2-7H,8,14H2,1H3;1H
InChIKeyRRJOQGQLAWFVJM-UHFFFAOYSA-N
XLogP2.25
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride (CID 130345207) is methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride is COC(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1.Cl.
What is the InChIKey of methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is RRJOQGQLAWFVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2.ClH/c1-18-13(15)9-3-2-4-11(7-9)20(16,17)12-6-5-10(8-14)19-12;/h2-7H,8,14H2,1H3;1H.
What are the key properties of methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride?
methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 347.85 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 130345207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).