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

C27H44N4O4S — CID 143749610

IUPACN-[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
SMILESCOc1cc(C)c(S(=O)N(C)CCOCC(=O)N2C[C@H]3CN(CC4CCN(C)CC4)C[C@H]3C2)c(C)c1
InChIInChI=1S/C27H44N4O4S/c1-20-12-25(34-5)13-21(2)27(20)36(33)29(4)10-11-35-19-26(32)31-17-23-15-30(16-24(23)18-31)14-22-6-8-28(3)9-7-22/h12-13,22-24H,6-11,14-19H2,1-5H3/t23-,24+,36?
InChIKeyRUPKHOMFWLQQNC-PCEFRLEOSA-N
MW520.74 g/mol
LogP2.02
Rot. Bonds10

About 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

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 (PubChem CID 143749610) has the molecular formula C27H44N4O4S and a molecular weight of 520.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID143749610
Molecular FormulaC27H44N4O4S
Molecular Weight520.74 g/mol
Exact Mass520.31
IUPAC NameN-[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
SMILESCOc1cc(C)c(S(=O)N(C)CCOCC(=O)N2C[C@H]3CN(CC4CCN(C)CC4)C[C@H]3C2)c(C)c1
InChIInChI=1S/C27H44N4O4S/c1-20-12-25(34-5)13-21(2)27(20)36(33)29(4)10-11-35-19-26(32)31-17-23-15-30(16-24(23)18-31)14-22-6-8-28(3)9-7-22/h12-13,22-24H,6-11,14-19H2,1-5H3/t23-,24+,36?
InChIKeyRUPKHOMFWLQQNC-PCEFRLEOSA-N
XLogP2.02
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.74
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
CID 143632122
N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631858
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-[(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-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632079
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-[(3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631982
N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143761679
3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide
CID 143632265

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C)c(S(=O)N(C)CCOCC(=O)N2C[C@H]3CN(CC4CCN(C)CC4)C[C@H]3C2)c(C)c1.
What is the InChIKey of 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?
The InChIKey is RUPKHOMFWLQQNC-PCEFRLEOSA-N. The full InChI is InChI=1S/C27H44N4O4S/c1-20-12-25(34-5)13-21(2)27(20)36(33)29(4)10-11-35-19-26(32)31-17-23-15-30(16-24(23)18-31)14-22-6-8-28(3)9-7-22/h12-13,22-24H,6-11,14-19H2,1-5H3/t23-,24+,36?.
What are the key properties of 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?
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 has a molecular weight of 520.74 g/mol, XLogP of 2.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143749610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).