methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate

C19H22N2O4S — CID 24731908

IUPACmethyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C19H22N2O4S/c1-25-19(22)17-6-2-3-7-18(17)26(23,24)16-8-11-21(12-9-16)14-15-5-4-10-20-13-15/h2-7,10,13,16H,8-9,11-12,14H2,1H3
InChIKeyPMMRSTMAOWFUML-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.31
Rot. Bonds5

About methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate

methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate (PubChem CID 24731908) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate
PubChem CID24731908
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C19H22N2O4S/c1-25-19(22)17-6-2-3-7-18(17)26(23,24)16-8-11-21(12-9-16)14-15-5-4-10-20-13-15/h2-7,10,13,16H,8-9,11-12,14H2,1H3
InChIKeyPMMRSTMAOWFUML-UHFFFAOYSA-N
XLogP2.31
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
2-chloro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16887922
methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate
CID 171051995
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
methyl 2-[(1-benzylpiperidin-4-yl)-methylamino]pyridine-3-carboxylate
CID 10759534
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
2-methyl-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]propan-2-amine
CID 62593458
N-(1-methoxypropan-2-yl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 4614545
methyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate
CID 24731892
5-ethyl-2-methoxy-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16887983
3-phenyl-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]propanamide
CID 16895855
2-(4-methoxyphenyl)-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 16895811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate (CID 24731908) is methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)C1CCN(Cc2cccnc2)CC1.
What is the InChIKey of methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate?
The InChIKey is PMMRSTMAOWFUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-25-19(22)17-6-2-3-7-18(17)26(23,24)16-8-11-21(12-9-16)14-15-5-4-10-20-13-15/h2-7,10,13,16H,8-9,11-12,14H2,1H3.
What are the key properties of methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate?
methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate has a molecular weight of 374.46 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 24731908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).