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

C30H36N2O3S — CID 10029132

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-ethylbenzamide
SMILESCCN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C30H36N2O3S/c1-2-32(22-19-25-17-20-31(21-18-25)23-26-9-5-3-6-10-26)30(33)28-13-15-29(16-14-28)36(34,35)24-27-11-7-4-8-12-27/h3-16,25H,2,17-24H2,1H3
InChIKeyPAVSPZQGQAPNNA-UHFFFAOYSA-N
MW504.70 g/mol
LogP5.42
Rot. Bonds10

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

N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-ethylbenzamide (PubChem CID 10029132) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-ethylbenzamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-ethylbenzamide
PubChem CID10029132
Molecular FormulaC30H36N2O3S
Molecular Weight504.70 g/mol
Exact Mass504.24
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-ethylbenzamide
SMILESCCN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C30H36N2O3S/c1-2-32(22-19-25-17-20-31(21-18-25)23-26-9-5-3-6-10-26)30(33)28-13-15-29(16-14-28)36(34,35)24-27-11-7-4-8-12-27/h3-16,25H,2,17-24H2,1H3
InChIKeyPAVSPZQGQAPNNA-UHFFFAOYSA-N
XLogP5.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 55.42
H-Bond Donors ≤ 50
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-benzylsulfonyl-N-ethylbenzamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-ethylbenzamide (CID 10029132) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-ethylbenzamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-ethylbenzamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-ethylbenzamide is CCN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-ethylbenzamide?
The InChIKey is PAVSPZQGQAPNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-2-32(22-19-25-17-20-31(21-18-25)23-26-9-5-3-6-10-26)30(33)28-13-15-29(16-14-28)36(34,35)24-27-11-7-4-8-12-27/h3-16,25H,2,17-24H2,1H3.
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-ethylbenzamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-ethylbenzamide has a molecular weight of 504.70 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 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-benzylsulfonyl-N-ethylbenzamide is sourced from PubChem (CID 10029132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).