N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide

C28H32N2O3S — CID 14096766

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C28H32N2O3S/c31-28(26-11-13-27(14-12-26)34(32,33)22-25-9-5-2-6-10-25)29-18-15-23-16-19-30(20-17-23)21-24-7-3-1-4-8-24/h1-14,23H,15-22H2,(H,29,31)
InChIKeyMIWBNDJPFOYQKB-UHFFFAOYSA-N
MW476.64 g/mol
LogP4.69
Rot. Bonds9

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide

N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide (PubChem CID 14096766) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide
PubChem CID14096766
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C28H32N2O3S/c31-28(26-11-13-27(14-12-26)34(32,33)22-25-9-5-2-6-10-25)29-18-15-23-16-19-30(20-17-23)21-24-7-3-1-4-8-24/h1-14,23H,15-22H2,(H,29,31)
InChIKeyMIWBNDJPFOYQKB-UHFFFAOYSA-N
XLogP4.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide (CID 14096766) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide is O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide?
The InChIKey is MIWBNDJPFOYQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S/c31-28(26-11-13-27(14-12-26)34(32,33)22-25-9-5-2-6-10-25)29-18-15-23-16-19-30(20-17-23)21-24-7-3-1-4-8-24/h1-14,23H,15-22H2,(H,29,31).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide has a molecular weight of 476.64 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonylbenzamide is sourced from PubChem (CID 14096766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).