2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine

C25H44N4O4S — CID 143632251

IUPAC2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine
SMILESC1CCN(CCN2CCCC2)C1.CNC(=O)COCCN(C)S(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C15H24N2O4S.C10H20N2/c1-11-8-13(20-5)9-12(2)15(11)22(19)17(4)6-7-21-10-14(18)16-3;1-2-6-11(5-1)9-10-12-7-3-4-8-12/h8-9H,6-7,10H2,1-5H3,(H,16,18);1-10H2
InChIKeyAKWKIBKAKOMSMQ-UHFFFAOYSA-N
MW496.72 g/mol
LogP2.21
Rot. Bonds11

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine (PubChem CID 143632251) has the molecular formula C25H44N4O4S and a molecular weight of 496.72 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine.

Molecular Properties

Compound Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine
PubChem CID143632251
Molecular FormulaC25H44N4O4S
Molecular Weight496.72 g/mol
Exact Mass496.31
IUPAC Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine
SMILESC1CCN(CCN2CCCC2)C1.CNC(=O)COCCN(C)S(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C15H24N2O4S.C10H20N2/c1-11-8-13(20-5)9-12(2)15(11)22(19)17(4)6-7-21-10-14(18)16-3;1-2-6-11(5-1)9-10-12-7-3-4-8-12/h8-9H,6-7,10H2,1-5H3,(H,16,18);1-10H2
InChIKeyAKWKIBKAKOMSMQ-UHFFFAOYSA-N
XLogP2.21
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.72
LogP ≤ 52.21
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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Related Compounds

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
N-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143632337
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-[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
N-cyclohexyl-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide;2-pyrrolidin-1-ylethanol
CID 143632212
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
ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate
CID 143749576
N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143761679
methyl 2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetate
CID 143749579
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 143631851
N-[(3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631982

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine?
The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine (CID 143632251) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine.
What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine?
The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine is C1CCN(CCN2CCCC2)C1.CNC(=O)COCCN(C)S(=O)c1c(C)cc(OC)cc1C.
What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine?
The InChIKey is AKWKIBKAKOMSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S.C10H20N2/c1-11-8-13(20-5)9-12(2)15(11)22(19)17(4)6-7-21-10-14(18)16-3;1-2-6-11(5-1)9-10-12-7-3-4-8-12/h8-9H,6-7,10H2,1-5H3,(H,16,18);1-10H2.
What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine?
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine has a molecular weight of 496.72 g/mol, XLogP of 2.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine is sourced from PubChem (CID 143632251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).