methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate

C19H22N2O4S2 — CID 7759319

IUPACmethyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1
InChIInChI=1S/C19H22N2O4S2/c1-25-19(22)16-7-5-15(6-8-16)14-26-18-10-9-17(13-20-18)27(23,24)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeyDEBQEYRTSCUNFY-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.34
Rot. Bonds6

About methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate

methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate (PubChem CID 7759319) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate
PubChem CID7759319
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Namemethyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1
InChIInChI=1S/C19H22N2O4S2/c1-25-19(22)16-7-5-15(6-8-16)14-26-18-10-9-17(13-20-18)27(23,24)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12,14H2,1H3
InChIKeyDEBQEYRTSCUNFY-UHFFFAOYSA-N
XLogP3.34
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate (CID 7759319) is methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1.
What is the InChIKey of methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate?
The InChIKey is DEBQEYRTSCUNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-25-19(22)16-7-5-15(6-8-16)14-26-18-10-9-17(13-20-18)27(23,24)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12,14H2,1H3.
What are the key properties of methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate?
methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate has a molecular weight of 406.53 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7759319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).