N-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C23H39N3O5S — CID 68867798

IUPACN-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(CCN(C)C)CC2)c(C)c1
InChIInChI=1S/C23H39N3O5S/c1-18-15-21(30-6)16-19(2)23(18)32(28,29)25(5)13-14-31-17-22(27)26-11-8-20(9-12-26)7-10-24(3)4/h15-16,20H,7-14,17H2,1-6H3
InChIKeyRWPLMEAOWNLRAJ-UHFFFAOYSA-N
MW469.65 g/mol
LogP2.14
Rot. Bonds11

About N-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 68867798) has the molecular formula C23H39N3O5S and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID68867798
Molecular FormulaC23H39N3O5S
Molecular Weight469.65 g/mol
Exact Mass469.26
IUPAC NameN-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(CCN(C)C)CC2)c(C)c1
InChIInChI=1S/C23H39N3O5S/c1-18-15-21(30-6)16-19(2)23(18)32(28,29)25(5)13-14-31-17-22(27)26-11-8-20(9-12-26)7-10-24(3)4/h15-16,20H,7-14,17H2,1-6H3
InChIKeyRWPLMEAOWNLRAJ-UHFFFAOYSA-N
XLogP2.14
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 52.14
H-Bond Donors ≤ 50
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 N-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 68867798) is N-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(CCN(C)C)CC2)c(C)c1.
What is the InChIKey of N-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is RWPLMEAOWNLRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O5S/c1-18-15-21(30-6)16-19(2)23(18)32(28,29)25(5)13-14-31-17-22(27)26-11-8-20(9-12-26)7-10-24(3)4/h15-16,20H,7-14,17H2,1-6H3.
What are the key properties of N-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 469.65 g/mol, XLogP of 2.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 68867798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).