2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide

C25H36N2O5S — CID 71449549

IUPAC2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC2CCN(CCOc3ccccc3C(C)C)CC2)c1
InChIInChI=1S/C25H36N2O5S/c1-19(2)22-7-5-6-8-23(22)32-16-15-27-13-11-20(12-14-27)18-26-33(28,29)25-17-21(30-3)9-10-24(25)31-4/h5-10,17,19-20,26H,11-16,18H2,1-4H3
InChIKeyXILUNHGLVJVDGW-UHFFFAOYSA-N
MW476.64 g/mol
LogP3.90
Rot. Bonds11

About 2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide

2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 71449549) has the molecular formula C25H36N2O5S and a molecular weight of 476.64 g/mol. Its IUPAC name is 2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID71449549
Molecular FormulaC25H36N2O5S
Molecular Weight476.64 g/mol
Exact Mass476.23
IUPAC Name2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC2CCN(CCOc3ccccc3C(C)C)CC2)c1
InChIInChI=1S/C25H36N2O5S/c1-19(2)22-7-5-6-8-23(22)32-16-15-27-13-11-20(12-14-27)18-26-33(28,29)25-17-21(30-3)9-10-24(25)31-4/h5-10,17,19-20,26H,11-16,18H2,1-4H3
InChIKeyXILUNHGLVJVDGW-UHFFFAOYSA-N
XLogP3.90
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide (CID 71449549) is 2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCC2CCN(CCOc3ccccc3C(C)C)CC2)c1.
What is the InChIKey of 2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is XILUNHGLVJVDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5S/c1-19(2)22-7-5-6-8-23(22)32-16-15-27-13-11-20(12-14-27)18-26-33(28,29)25-17-21(30-3)9-10-24(25)31-4/h5-10,17,19-20,26H,11-16,18H2,1-4H3.
What are the key properties of 2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide?
2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 476.64 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 71449549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).