4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide

C26H44N4O4S — CID 143749577

IUPAC4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide
SMILESCOc1cc(C)c(S(=O)N(C)CCOCC(=O)N2CCCC(N(C)C3CCN(C)CC3)C2)c(C)c1
InChIInChI=1S/C26H44N4O4S/c1-20-16-24(33-6)17-21(2)26(20)35(32)28(4)14-15-34-19-25(31)30-11-7-8-23(18-30)29(5)22-9-12-27(3)13-10-22/h16-17,22-23H,7-15,18-19H2,1-6H3
InChIKeyRPYNOJCNAURBSO-UHFFFAOYSA-N
MW508.73 g/mol
LogP2.30
Rot. Bonds10

About 4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide

4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide (PubChem CID 143749577) has the molecular formula C26H44N4O4S and a molecular weight of 508.73 g/mol. Its IUPAC name is 4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide.

Molecular Properties

Compound Name4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide
PubChem CID143749577
Molecular FormulaC26H44N4O4S
Molecular Weight508.73 g/mol
Exact Mass508.31
IUPAC Name4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide
SMILESCOc1cc(C)c(S(=O)N(C)CCOCC(=O)N2CCCC(N(C)C3CCN(C)CC3)C2)c(C)c1
InChIInChI=1S/C26H44N4O4S/c1-20-16-24(33-6)17-21(2)26(20)35(32)28(4)14-15-34-19-25(31)30-11-7-8-23(18-30)29(5)22-9-12-27(3)13-10-22/h16-17,22-23H,7-15,18-19H2,1-6H3
InChIKeyRPYNOJCNAURBSO-UHFFFAOYSA-N
XLogP2.30
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.73
LogP ≤ 52.30
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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Related Compounds

N-[2-[2-[(3aR,6aS)-2-[(1-methylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfinamide
CID 143749610
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
CID 143632122
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide
CID 143761818
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 143632251
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethyl]acetamide
CID 143761907
N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631858
N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine
CID 143761921
N-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143632337
N-[(3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631982
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[[(1S,3R)-2,2,3-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]methyl]acetamide
CID 143632483
N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143761679
tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane
CID 143657905

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide?
The IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide (CID 143749577) is 4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide.
What is the SMILES notation for 4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide?
The canonical SMILES for 4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide is COc1cc(C)c(S(=O)N(C)CCOCC(=O)N2CCCC(N(C)C3CCN(C)CC3)C2)c(C)c1.
What is the InChIKey of 4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide?
The InChIKey is RPYNOJCNAURBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O4S/c1-20-16-24(33-6)17-21(2)26(20)35(32)28(4)14-15-34-19-25(31)30-11-7-8-23(18-30)29(5)22-9-12-27(3)13-10-22/h16-17,22-23H,7-15,18-19H2,1-6H3.
What are the key properties of 4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide?
4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide has a molecular weight of 508.73 g/mol, XLogP of 2.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide is sourced from PubChem (CID 143749577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).