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

C21H32N2O6S — CID 59820135

IUPACN-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESC=CC1(O)CCN(C(=O)COCCN(C)S(=O)(=O)c2c(C)cc(OC)cc2C)CC1
InChIInChI=1S/C21H32N2O6S/c1-6-21(25)7-9-23(10-8-21)19(24)15-29-12-11-22(4)30(26,27)20-16(2)13-18(28-5)14-17(20)3/h6,13-14,25H,1,7-12,15H2,2-5H3
InChIKeyWETXNHZFLXJDFP-UHFFFAOYSA-N
MW440.56 g/mol
LogP1.49
Rot. Bonds9

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

N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 59820135) has the molecular formula C21H32N2O6S and a molecular weight of 440.56 g/mol. Its IUPAC name is N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID59820135
Molecular FormulaC21H32N2O6S
Molecular Weight440.56 g/mol
Exact Mass440.20
IUPAC NameN-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESC=CC1(O)CCN(C(=O)COCCN(C)S(=O)(=O)c2c(C)cc(OC)cc2C)CC1
InChIInChI=1S/C21H32N2O6S/c1-6-21(25)7-9-23(10-8-21)19(24)15-29-12-11-22(4)30(26,27)20-16(2)13-18(28-5)14-17(20)3/h6,13-14,25H,1,7-12,15H2,2-5H3
InChIKeyWETXNHZFLXJDFP-UHFFFAOYSA-N
XLogP1.49
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 23654888
4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 11489578
N-[2-[2-[4-(2-iminoethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 143858305
1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide
CID 24897510
4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 68869570
N-[2-[2-[(3aR,6aS)-5-(4-methylpiperazine-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 25207034
N-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597592
4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(1-methylpiperidin-4-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 11341670
N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;4-methoxy-N,2,6-trimethyl-N-[2-[2-oxo-2-[4-(1-propylpiperidin-4-yl)piperidin-1-yl]ethoxy]ethyl]benzenesulfonamide
CID 160705691
N-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride
CID 159724326
3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid
CID 59820094
4-methoxy-N,2,6-trimethyl-N-[2-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethoxy]ethyl]benzenesulfonamide
CID 69008111

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 59820135) is N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is C=CC1(O)CCN(C(=O)COCCN(C)S(=O)(=O)c2c(C)cc(OC)cc2C)CC1.
What is the InChIKey of N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is WETXNHZFLXJDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6S/c1-6-21(25)7-9-23(10-8-21)19(24)15-29-12-11-22(4)30(26,27)20-16(2)13-18(28-5)14-17(20)3/h6,13-14,25H,1,7-12,15H2,2-5H3.
What are the key properties of N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 440.56 g/mol, XLogP of 1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 59820135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).