N-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide

C39H48N4O5S — CID 68906174

IUPACN-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(CCOCC(=O)N2CCn3c(CN4CCCCC4)ccc3C2c2ccccc2)Cc2ccccc2)c(C)c1
InChIInChI=1S/C39H48N4O5S/c1-30-25-35(47-3)26-31(2)39(30)49(45,46)41(27-32-13-7-4-8-14-32)23-24-48-29-37(44)43-22-21-42-34(28-40-19-11-6-12-20-40)17-18-36(42)38(43)33-15-9-5-10-16-33/h4-5,7-10,13-18,25-26,38H,6,11-12,19-24,27-29H2,1-3H3
InChIKeyPQJNWJFCNVLOKE-UHFFFAOYSA-N
MW684.90 g/mol
LogP5.94
Rot. Bonds13

About N-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide

N-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide (PubChem CID 68906174) has the molecular formula C39H48N4O5S and a molecular weight of 684.90 g/mol. Its IUPAC name is N-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide
PubChem CID68906174
Molecular FormulaC39H48N4O5S
Molecular Weight684.90 g/mol
Exact Mass684.33
IUPAC NameN-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(CCOCC(=O)N2CCn3c(CN4CCCCC4)ccc3C2c2ccccc2)Cc2ccccc2)c(C)c1
InChIInChI=1S/C39H48N4O5S/c1-30-25-35(47-3)26-31(2)39(30)49(45,46)41(27-32-13-7-4-8-14-32)23-24-48-29-37(44)43-22-21-42-34(28-40-19-11-6-12-20-40)17-18-36(42)38(43)33-15-9-5-10-16-33/h4-5,7-10,13-18,25-26,38H,6,11-12,19-24,27-29H2,1-3H3
InChIKeyPQJNWJFCNVLOKE-UHFFFAOYSA-N
XLogP5.94
TPSA84.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.90
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-4-methoxy-2,3,6-trimethyl-N-[2-[2-[6-(morpholin-4-ylmethyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 87620424
4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide
CID 87618434
N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate
CID 159188297
N-[2-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-N-(cyclopropylmethyl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 87782947
4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethoxy]ethyl]benzenesulfonamide
CID 87654446
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
methane;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;4-methoxy-N,2,6-trimethyl-N-[2-[2-oxo-2-[3-(piperidin-1-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethyl]benzenesulfonamide;3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;sulfane
CID 159220536
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
N-[(1R,3S)-2,2-dimethyl-3-(2-piperidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 25191573
2-[2-[benzyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]-N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]acetamide
CID 87115781
N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide
CID 87619884
N-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 25191572

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide (CID 68906174) is N-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)N2CCn3c(CN4CCCCC4)ccc3C2c2ccccc2)Cc2ccccc2)c(C)c1.
What is the InChIKey of N-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide?
The InChIKey is PQJNWJFCNVLOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O5S/c1-30-25-35(47-3)26-31(2)39(30)49(45,46)41(27-32-13-7-4-8-14-32)23-24-48-29-37(44)43-22-21-42-34(28-40-19-11-6-12-20-40)17-18-36(42)38(43)33-15-9-5-10-16-33/h4-5,7-10,13-18,25-26,38H,6,11-12,19-24,27-29H2,1-3H3.
What are the key properties of N-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide?
N-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide has a molecular weight of 684.90 g/mol, XLogP of 5.94, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 68906174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).