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

C26H41N5O6S — CID 25207034

IUPACN-[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
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2C[C@@H]3CN(C(=O)N4CCN(C)CC4)C[C@@H]3C2)c(C)c1
InChIInChI=1S/C26H41N5O6S/c1-19-12-23(36-5)13-20(2)25(19)38(34,35)28(4)10-11-37-18-24(32)30-14-21-16-31(17-22(21)15-30)26(33)29-8-6-27(3)7-9-29/h12-13,21-22H,6-11,14-18H2,1-5H3/t21-,22+
InChIKeyJVMHRJRWPWUGQM-SZPZYZBQSA-N
MW551.71 g/mol
LogP0.71
Rot. Bonds8

About 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

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 (PubChem CID 25207034) has the molecular formula C26H41N5O6S and a molecular weight of 551.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID25207034
Molecular FormulaC26H41N5O6S
Molecular Weight551.71 g/mol
Exact Mass551.28
IUPAC NameN-[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
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2C[C@@H]3CN(C(=O)N4CCN(C)CC4)C[C@@H]3C2)c(C)c1
InChIInChI=1S/C26H41N5O6S/c1-19-12-23(36-5)13-20(2)25(19)38(34,35)28(4)10-11-37-18-24(32)30-14-21-16-31(17-22(21)15-30)26(33)29-8-6-27(3)7-9-29/h12-13,21-22H,6-11,14-18H2,1-5H3/t21-,22+
InChIKeyJVMHRJRWPWUGQM-SZPZYZBQSA-N
XLogP0.71
TPSA102.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 68869570
N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 59820135
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
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]methyl]acetamide
CID 25192957
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
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide
CID 59597638
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[3-(4-methylpiperazin-1-yl)cyclopentyl]methyl]acetamide
CID 58529221
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
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-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 23654888

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2C[C@@H]3CN(C(=O)N4CCN(C)CC4)C[C@@H]3C2)c(C)c1.
What is the InChIKey of 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?
The InChIKey is JVMHRJRWPWUGQM-SZPZYZBQSA-N. The full InChI is InChI=1S/C26H41N5O6S/c1-19-12-23(36-5)13-20(2)25(19)38(34,35)28(4)10-11-37-18-24(32)30-14-21-16-31(17-22(21)15-30)26(33)29-8-6-27(3)7-9-29/h12-13,21-22H,6-11,14-18H2,1-5H3/t21-,22+.
What are the key properties of 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?
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 has a molecular weight of 551.71 g/mol, XLogP of 0.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25207034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).