1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide

C27H45N3O6S — CID 24897510

IUPAC1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC3(CCC(C[N+](C)(C)[O-])CC3)CC2)c(C)c1
InChIInChI=1S/C27H45N3O6S/c1-21-17-24(35-6)18-22(2)26(21)37(33,34)28(3)15-16-36-20-25(31)29-13-11-27(12-14-29)9-7-23(8-10-27)19-30(4,5)32/h17-18,23H,7-16,19-20H2,1-6H3
InChIKeyFHUWEOQXOVXJJH-UHFFFAOYSA-N
MW539.74 g/mol
LogP3.32
Rot. Bonds10

About 1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide

1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide (PubChem CID 24897510) has the molecular formula C27H45N3O6S and a molecular weight of 539.74 g/mol. Its IUPAC name is 1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide.

Molecular Properties

Compound Name1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide
PubChem CID24897510
Molecular FormulaC27H45N3O6S
Molecular Weight539.74 g/mol
Exact Mass539.30
IUPAC Name1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC3(CCC(C[N+](C)(C)[O-])CC3)CC2)c(C)c1
InChIInChI=1S/C27H45N3O6S/c1-21-17-24(35-6)18-22(2)26(21)37(33,34)28(3)15-16-36-20-25(31)29-13-11-27(12-14-29)9-7-23(8-10-27)19-30(4,5)32/h17-18,23H,7-16,19-20H2,1-6H3
InChIKeyFHUWEOQXOVXJJH-UHFFFAOYSA-N
XLogP3.32
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.74
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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
N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 59820135
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
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
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-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597592
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
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-[(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-(cyclohexylmethyl)-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 68643504
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3S)-3-methyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide
CID 70797127
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide
CID 59597780

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide?
The IUPAC name of 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) is 1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide.
What is the SMILES notation for 1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide?
The canonical SMILES for 1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC3(CCC(C[N+](C)(C)[O-])CC3)CC2)c(C)c1.
What is the InChIKey of 1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide?
The InChIKey is FHUWEOQXOVXJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O6S/c1-21-17-24(35-6)18-22(2)26(21)37(33,34)28(3)15-16-36-20-25(31)29-13-11-27(12-14-29)9-7-23(8-10-27)19-30(4,5)32/h17-18,23H,7-16,19-20H2,1-6H3.
What are the key properties of 1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide?
1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide has a molecular weight of 539.74 g/mol, XLogP of 3.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide is sourced from PubChem (CID 24897510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).