2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide

C22H27Cl2N3O5S — CID 68802543

IUPAC2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide
SMILESCc1cc(Cl)cc(Cl)c1S(=O)(=O)N(C)CCOCC(=O)N1CCC(O)(c2ccccn2)CC1
InChIInChI=1S/C22H27Cl2N3O5S/c1-16-13-17(23)14-18(24)21(16)33(30,31)26(2)11-12-32-15-20(28)27-9-6-22(29,7-10-27)19-5-3-4-8-25-19/h3-5,8,13-14,29H,6-7,9-12,15H2,1-2H3
InChIKeyFJRDEWPRXJNSOJ-UHFFFAOYSA-N
MW516.45 g/mol
LogP2.84
Rot. Bonds8

About 2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide

2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide (PubChem CID 68802543) has the molecular formula C22H27Cl2N3O5S and a molecular weight of 516.45 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide
PubChem CID68802543
Molecular FormulaC22H27Cl2N3O5S
Molecular Weight516.45 g/mol
Exact Mass515.10
IUPAC Name2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide
SMILESCc1cc(Cl)cc(Cl)c1S(=O)(=O)N(C)CCOCC(=O)N1CCC(O)(c2ccccn2)CC1
InChIInChI=1S/C22H27Cl2N3O5S/c1-16-13-17(23)14-18(24)21(16)33(30,31)26(2)11-12-32-15-20(28)27-9-6-22(29,7-10-27)19-5-3-4-8-25-19/h3-5,8,13-14,29H,6-7,9-12,15H2,1-2H3
InChIKeyFJRDEWPRXJNSOJ-UHFFFAOYSA-N
XLogP2.84
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 52.84
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 2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide (CID 68802543) is 2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide is Cc1cc(Cl)cc(Cl)c1S(=O)(=O)N(C)CCOCC(=O)N1CCC(O)(c2ccccn2)CC1.
What is the InChIKey of 2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide?
The InChIKey is FJRDEWPRXJNSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O5S/c1-16-13-17(23)14-18(24)21(16)33(30,31)26(2)11-12-32-15-20(28)27-9-6-22(29,7-10-27)19-5-3-4-8-25-19/h3-5,8,13-14,29H,6-7,9-12,15H2,1-2H3.
What are the key properties of 2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide?
2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide has a molecular weight of 516.45 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-N,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 68802543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).