N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide

C23H30N2O3S — CID 53103878

IUPACN-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCC2CCN(C(=O)c3ccccc3)CC2)cc1C
InChIInChI=1S/C23H30N2O3S/c1-17-15-19(3)22(16-18(17)2)29(27,28)24-12-9-20-10-13-25(14-11-20)23(26)21-7-5-4-6-8-21/h4-8,15-16,20,24H,9-14H2,1-3H3
InChIKeyFUFVFVMIUFJYSL-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.83
Rot. Bonds6

About N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide

N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide (PubChem CID 53103878) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide
PubChem CID53103878
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCC2CCN(C(=O)c3ccccc3)CC2)cc1C
InChIInChI=1S/C23H30N2O3S/c1-17-15-19(3)22(16-18(17)2)29(27,28)24-12-9-20-10-13-25(14-11-20)23(26)21-7-5-4-6-8-21/h4-8,15-16,20,24H,9-14H2,1-3H3
InChIKeyFUFVFVMIUFJYSL-UHFFFAOYSA-N
XLogP3.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide (CID 53103878) is N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCCC2CCN(C(=O)c3ccccc3)CC2)cc1C.
What is the InChIKey of N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide?
The InChIKey is FUFVFVMIUFJYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-17-15-19(3)22(16-18(17)2)29(27,28)24-12-9-20-10-13-25(14-11-20)23(26)21-7-5-4-6-8-21/h4-8,15-16,20,24H,9-14H2,1-3H3.
What are the key properties of N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide?
N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide has a molecular weight of 414.57 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 53103878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).