4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide

C25H32N6O4S — CID 46207164

IUPAC4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOc2nccc(N3CCN(c4ccncc4)CC3)n2)c(C)c1
InChIInChI=1S/C25H32N6O4S/c1-19-17-22(34-4)18-20(2)24(19)36(32,33)29(3)15-16-35-25-27-10-7-23(28-25)31-13-11-30(12-14-31)21-5-8-26-9-6-21/h5-10,17-18H,11-16H2,1-4H3
InChIKeyUWDABYLSKYAKRX-UHFFFAOYSA-N
MW512.64 g/mol
LogP2.52
Rot. Bonds9

About 4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide

4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide (PubChem CID 46207164) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is 4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide
PubChem CID46207164
Molecular FormulaC25H32N6O4S
Molecular Weight512.64 g/mol
Exact Mass512.22
IUPAC Name4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOc2nccc(N3CCN(c4ccncc4)CC3)n2)c(C)c1
InChIInChI=1S/C25H32N6O4S/c1-19-17-22(34-4)18-20(2)24(19)36(32,33)29(3)15-16-35-25-27-10-7-23(28-25)31-13-11-30(12-14-31)21-5-8-26-9-6-21/h5-10,17-18H,11-16H2,1-4H3
InChIKeyUWDABYLSKYAKRX-UHFFFAOYSA-N
XLogP2.52
TPSA100.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide (CID 46207164) is 4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCOc2nccc(N3CCN(c4ccncc4)CC3)n2)c(C)c1.
What is the InChIKey of 4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide?
The InChIKey is UWDABYLSKYAKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-19-17-22(34-4)18-20(2)24(19)36(32,33)29(3)15-16-35-25-27-10-7-23(28-25)31-13-11-30(12-14-31)21-5-8-26-9-6-21/h5-10,17-18H,11-16H2,1-4H3.
What are the key properties of 4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide?
4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide has a molecular weight of 512.64 g/mol, XLogP of 2.52, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide is sourced from PubChem (CID 46207164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).