methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate

C13H16ClNO5S — CID 66261324

IUPACmethyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H]2CO)c1
InChIInChI=1S/C13H16ClNO5S/c1-20-13(17)9-4-5-11(14)12(7-9)21(18,19)15-6-2-3-10(15)8-16/h4-5,7,10,16H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyFBRITZQZGGZQJP-JTQLQIEISA-N
MW333.79 g/mol
LogP1.27
Rot. Bonds4

About methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate

methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 66261324) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID66261324
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Namemethyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H]2CO)c1
InChIInChI=1S/C13H16ClNO5S/c1-20-13(17)9-4-5-11(14)12(7-9)21(18,19)15-6-2-3-10(15)8-16/h4-5,7,10,16H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyFBRITZQZGGZQJP-JTQLQIEISA-N
XLogP1.27
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
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4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
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methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
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methyl 4-chloro-3-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylbenzoate
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[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61408875
methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120707972
dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
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methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate
CID 47080515
4-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
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methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate (CID 66261324) is methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H]2CO)c1.
What is the InChIKey of methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is FBRITZQZGGZQJP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-20-13(17)9-4-5-11(14)12(7-9)21(18,19)15-6-2-3-10(15)8-16/h4-5,7,10,16H,2-3,6,8H2,1H3/t10-/m0/s1.
What are the key properties of methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate?
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 333.79 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 methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 66261324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).