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

C30H39N3O5S — CID 152779968

IUPAC4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(1-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)N2CCn3cccc3C2C(C)c2ccccc2)c(C)c1C
InChIInChI=1S/C30H39N3O5S/c1-21-19-27(37-6)22(2)23(3)30(21)39(35,36)31(5)17-18-38-20-28(34)33-16-15-32-14-10-13-26(32)29(33)24(4)25-11-8-7-9-12-25/h7-14,19,24,29H,15-18,20H2,1-6H3
InChIKeyRUBIFCNLKOVVNI-UHFFFAOYSA-N
MW553.73 g/mol
LogP4.45
Rot. Bonds10

About 4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(1-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-(1-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide (PubChem CID 152779968) 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-(1-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-(1-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide
PubChem CID152779968
Molecular FormulaC30H39N3O5S
Molecular Weight553.73 g/mol
Exact Mass553.26
IUPAC Name4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(1-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)N2CCn3cccc3C2C(C)c2ccccc2)c(C)c1C
InChIInChI=1S/C30H39N3O5S/c1-21-19-27(37-6)22(2)23(3)30(21)39(35,36)31(5)17-18-38-20-28(34)33-16-15-32-14-10-13-26(32)29(33)24(4)25-11-8-7-9-12-25/h7-14,19,24,29H,15-18,20H2,1-6H3
InChIKeyRUBIFCNLKOVVNI-UHFFFAOYSA-N
XLogP4.45
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 54.45
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-(1-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-(1-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide (CID 152779968) is 4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(1-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-(1-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-(1-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)N2CCn3cccc3C2C(C)c2ccccc2)c(C)c1C.
What is the InChIKey of 4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(1-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide?
The InChIKey is RUBIFCNLKOVVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-21-19-27(37-6)22(2)23(3)30(21)39(35,36)31(5)17-18-38-20-28(34)33-16-15-32-14-10-13-26(32)29(33)24(4)25-11-8-7-9-12-25/h7-14,19,24,29H,15-18,20H2,1-6H3.
What are the key properties of 4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(1-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-(1-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 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-[1-(1-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 152779968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).