4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide

C30H39N3O5S — CID 87619093

IUPAC4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCn3cccc3C2CCc2ccccc2)c(C)c1C
InChIInChI=1S/C30H39N3O5S/c1-22-20-28(37-5)23(2)24(3)30(22)39(35,36)31(4)18-19-38-21-29(34)33-17-16-32-15-9-12-26(32)27(33)14-13-25-10-7-6-8-11-25/h6-12,15,20,27H,13-14,16-19,21H2,1-5H3
InChIKeyOHHNEYJMGYHOQT-UHFFFAOYSA-N
MW553.73 g/mol
LogP4.28
Rot. Bonds11

About 4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide

4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide (PubChem CID 87619093) has the molecular formula C30H39N3O5S and a molecular weight of 553.73 g/mol. Its IUPAC name is 4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide
PubChem CID87619093
Molecular FormulaC30H39N3O5S
Molecular Weight553.73 g/mol
Exact Mass553.26
IUPAC Name4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCn3cccc3C2CCc2ccccc2)c(C)c1C
InChIInChI=1S/C30H39N3O5S/c1-22-20-28(37-5)23(2)24(3)30(22)39(35,36)31(4)18-19-38-21-29(34)33-17-16-32-15-9-12-26(32)27(33)14-13-25-10-7-6-8-11-25/h6-12,15,20,27H,13-14,16-19,21H2,1-5H3
InChIKeyOHHNEYJMGYHOQT-UHFFFAOYSA-N
XLogP4.28
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide (CID 87619093) is 4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCn3cccc3C2CCc2ccccc2)c(C)c1C.
What is the InChIKey of 4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide?
The InChIKey is OHHNEYJMGYHOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-22-20-28(37-5)23(2)24(3)30(22)39(35,36)31(4)18-19-38-21-29(34)33-17-16-32-15-9-12-26(32)27(33)14-13-25-10-7-6-8-11-25/h6-12,15,20,27H,13-14,16-19,21H2,1-5H3.
What are the key properties of 4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide?
4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide has a molecular weight of 553.73 g/mol, XLogP of 4.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 87619093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).