pyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C17H17ClN2O4S — CID 1253141

IUPACpyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccnc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C17H17ClN2O4S/c18-16-7-6-14(25(22,23)20-9-2-1-3-10-20)11-15(16)17(21)24-13-5-4-8-19-12-13/h4-8,11-12H,1-3,9-10H2
InChIKeyBQRXJKBEVIVMOM-UHFFFAOYSA-N
MW380.85 g/mol
LogP3.13
Rot. Bonds4

About pyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate

pyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 1253141) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is pyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namepyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID1253141
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC Namepyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccnc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C17H17ClN2O4S/c18-16-7-6-14(25(22,23)20-9-2-1-3-10-20)11-15(16)17(21)24-13-5-4-8-19-12-13/h4-8,11-12H,1-3,9-10H2
InChIKeyBQRXJKBEVIVMOM-UHFFFAOYSA-N
XLogP3.13
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of pyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 1253141) is pyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for pyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for pyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate is O=C(Oc1cccnc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of pyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is BQRXJKBEVIVMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c18-16-7-6-14(25(22,23)20-9-2-1-3-10-20)11-15(16)17(21)24-13-5-4-8-19-12-13/h4-8,11-12H,1-3,9-10H2.
What are the key properties of pyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
pyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 380.85 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1253141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).