pyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate

C19H22N2O4S — CID 121022777

IUPACpyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate
SMILESO=C(OCc1cccnc1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H22N2O4S/c22-19(25-14-17-7-4-10-20-13-17)21-11-8-18(9-12-21)26(23,24)15-16-5-2-1-3-6-16/h1-7,10,13,18H,8-9,11-12,14-15H2
InChIKeyUKNSIAQBSLDSFW-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.80
Rot. Bonds5

About pyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate

pyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate (PubChem CID 121022777) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is pyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate
PubChem CID121022777
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namepyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate
SMILESO=C(OCc1cccnc1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H22N2O4S/c22-19(25-14-17-7-4-10-20-13-17)21-11-8-18(9-12-21)26(23,24)15-16-5-2-1-3-6-16/h1-7,10,13,18H,8-9,11-12,14-15H2
InChIKeyUKNSIAQBSLDSFW-UHFFFAOYSA-N
XLogP2.80
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate (CID 121022777) is pyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate is O=C(OCc1cccnc1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of pyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate?
The InChIKey is UKNSIAQBSLDSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c22-19(25-14-17-7-4-10-20-13-17)21-11-8-18(9-12-21)26(23,24)15-16-5-2-1-3-6-16/h1-7,10,13,18H,8-9,11-12,14-15H2.
What are the key properties of pyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate?
pyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 4-benzylsulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 121022777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).