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

C34H36N2O3S — CID 10392865

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-phenylbenzamide
SMILESO=C(c1ccc(S(=O)(=O)Cc2ccccc2)cc1)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C34H36N2O3S/c37-34(31-16-18-33(19-17-31)40(38,39)27-30-12-6-2-7-13-30)36(32-14-8-3-9-15-32)25-22-28-20-23-35(24-21-28)26-29-10-4-1-5-11-29/h1-19,28H,20-27H2
InChIKeyJXZPABCPJFWXOY-UHFFFAOYSA-N
MW552.74 g/mol
LogP6.61
Rot. Bonds10

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

N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-phenylbenzamide (PubChem CID 10392865) has the molecular formula C34H36N2O3S and a molecular weight of 552.74 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-phenylbenzamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-phenylbenzamide
PubChem CID10392865
Molecular FormulaC34H36N2O3S
Molecular Weight552.74 g/mol
Exact Mass552.24
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-phenylbenzamide
SMILESO=C(c1ccc(S(=O)(=O)Cc2ccccc2)cc1)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C34H36N2O3S/c37-34(31-16-18-33(19-17-31)40(38,39)27-30-12-6-2-7-13-30)36(32-14-8-3-9-15-32)25-22-28-20-23-35(24-21-28)26-29-10-4-1-5-11-29/h1-19,28H,20-27H2
InChIKeyJXZPABCPJFWXOY-UHFFFAOYSA-N
XLogP6.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 56.61
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-phenylbenzamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-phenylbenzamide (CID 10392865) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-phenylbenzamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-phenylbenzamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-phenylbenzamide is O=C(c1ccc(S(=O)(=O)Cc2ccccc2)cc1)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-phenylbenzamide?
The InChIKey is JXZPABCPJFWXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O3S/c37-34(31-16-18-33(19-17-31)40(38,39)27-30-12-6-2-7-13-30)36(32-14-8-3-9-15-32)25-22-28-20-23-35(24-21-28)26-29-10-4-1-5-11-29/h1-19,28H,20-27H2.
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-phenylbenzamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-benzylsulfonyl-N-phenylbenzamide has a molecular weight of 552.74 g/mol, XLogP of 6.61, 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-phenylbenzamide is sourced from PubChem (CID 10392865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).