3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide

C18H23ClN4O3S — CID 90492461

IUPAC3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
SMILESCc1nc(OCCNS(=O)(=O)c2cccc(Cl)c2)cc(N2CCCCC2)n1
InChIInChI=1S/C18H23ClN4O3S/c1-14-21-17(23-9-3-2-4-10-23)13-18(22-14)26-11-8-20-27(24,25)16-7-5-6-15(19)12-16/h5-7,12-13,20H,2-4,8-11H2,1H3
InChIKeyIMIWWHKUTKPPLL-UHFFFAOYSA-N
MW410.93 g/mol
LogP2.79
Rot. Bonds7

About 3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide

3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide (PubChem CID 90492461) has the molecular formula C18H23ClN4O3S and a molecular weight of 410.93 g/mol. Its IUPAC name is 3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
PubChem CID90492461
Molecular FormulaC18H23ClN4O3S
Molecular Weight410.93 g/mol
Exact Mass410.12
IUPAC Name3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
SMILESCc1nc(OCCNS(=O)(=O)c2cccc(Cl)c2)cc(N2CCCCC2)n1
InChIInChI=1S/C18H23ClN4O3S/c1-14-21-17(23-9-3-2-4-10-23)13-18(22-14)26-11-8-20-27(24,25)16-7-5-6-15(19)12-16/h5-7,12-13,20H,2-4,8-11H2,1H3
InChIKeyIMIWWHKUTKPPLL-UHFFFAOYSA-N
XLogP2.79
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide (CID 90492461) is 3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide is Cc1nc(OCCNS(=O)(=O)c2cccc(Cl)c2)cc(N2CCCCC2)n1.
What is the InChIKey of 3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
The InChIKey is IMIWWHKUTKPPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3S/c1-14-21-17(23-9-3-2-4-10-23)13-18(22-14)26-11-8-20-27(24,25)16-7-5-6-15(19)12-16/h5-7,12-13,20H,2-4,8-11H2,1H3.
What are the key properties of 3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide has a molecular weight of 410.93 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide is sourced from PubChem (CID 90492461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).