methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate

C13H16ClNO5S — CID 107225197

IUPACmethyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](O)C2)c1
InChIInChI=1S/C13H16ClNO5S/c1-20-13(17)9-4-5-11(14)12(7-9)21(18,19)15-6-2-3-10(16)8-15/h4-5,7,10,16H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyZPKOQEOWYOJVBN-JTQLQIEISA-N
MW333.79 g/mol
LogP1.27
Rot. Bonds3

About methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate

methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate (PubChem CID 107225197) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
PubChem CID107225197
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Namemethyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](O)C2)c1
InChIInChI=1S/C13H16ClNO5S/c1-20-13(17)9-4-5-11(14)12(7-9)21(18,19)15-6-2-3-10(16)8-15/h4-5,7,10,16H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyZPKOQEOWYOJVBN-JTQLQIEISA-N
XLogP1.27
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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

methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 62916612
[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 78799951
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate
CID 47080515
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366
(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3979318
methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate
CID 119961224
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 46810950
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate (CID 107225197) is methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](O)C2)c1.
What is the InChIKey of methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate?
The InChIKey is ZPKOQEOWYOJVBN-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(16)8-15/h4-5,7,10,16H,2-3,6,8H2,1H3/t10-/m0/s1.
What are the key properties of methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate?
methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate has a molecular weight of 333.79 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 107225197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).