(1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate

C17H16Cl3NO5S2 — CID 158601151

IUPAC(1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate
SMILESCN1CCC(OC(=O)c2ccc(CS(=O)(=O)c3c(Cl)sc(Cl)c3Cl)cc2O)C1
InChIInChI=1S/C17H16Cl3NO5S2/c1-21-5-4-10(7-21)26-17(23)11-3-2-9(6-12(11)22)8-28(24,25)14-13(18)15(19)27-16(14)20/h2-3,6,10,22H,4-5,7-8H2,1H3
InChIKeyHVQQQVNOBQGQPY-UHFFFAOYSA-N
MW484.81 g/mol
LogP4.25
Rot. Bonds5

About (1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate

(1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate (PubChem CID 158601151) has the molecular formula C17H16Cl3NO5S2 and a molecular weight of 484.81 g/mol. Its IUPAC name is (1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate.

Molecular Properties

Compound Name(1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate
PubChem CID158601151
Molecular FormulaC17H16Cl3NO5S2
Molecular Weight484.81 g/mol
Exact Mass482.95
IUPAC Name(1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate
SMILESCN1CCC(OC(=O)c2ccc(CS(=O)(=O)c3c(Cl)sc(Cl)c3Cl)cc2O)C1
InChIInChI=1S/C17H16Cl3NO5S2/c1-21-5-4-10(7-21)26-17(23)11-3-2-9(6-12(11)22)8-28(24,25)14-13(18)15(19)27-16(14)20/h2-3,6,10,22H,4-5,7-8H2,1H3
InChIKeyHVQQQVNOBQGQPY-UHFFFAOYSA-N
XLogP4.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.81
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate?
The IUPAC name of (1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate (CID 158601151) is (1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate.
What is the SMILES notation for (1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate?
The canonical SMILES for (1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate is CN1CCC(OC(=O)c2ccc(CS(=O)(=O)c3c(Cl)sc(Cl)c3Cl)cc2O)C1.
What is the InChIKey of (1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate?
The InChIKey is HVQQQVNOBQGQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO5S2/c1-21-5-4-10(7-21)26-17(23)11-3-2-9(6-12(11)22)8-28(24,25)14-13(18)15(19)27-16(14)20/h2-3,6,10,22H,4-5,7-8H2,1H3.
What are the key properties of (1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate?
(1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate has a molecular weight of 484.81 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-3-yl) 2-hydroxy-4-[(2,4,5-trichlorothiophen-3-yl)sulfonylmethyl]benzoate is sourced from PubChem (CID 158601151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).