N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide

C23H26N4O4S — CID 56836032

IUPACN-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CNC(=O)C3)c2)cn1
InChIInChI=1S/C23H26N4O4S/c1-27-16-21(15-25-27)32(29,30)26-10-11-31-20-9-5-8-19(12-20)23(14-22(28)24-17-23)13-18-6-3-2-4-7-18/h2-9,12,15-16,26H,10-11,13-14,17H2,1H3,(H,24,28)
InChIKeyMQFRFPIYIFJECT-UHFFFAOYSA-N
MW454.55 g/mol
LogP1.78
Rot. Bonds9

About N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide

N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 56836032) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID56836032
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CNC(=O)C3)c2)cn1
InChIInChI=1S/C23H26N4O4S/c1-27-16-21(15-25-27)32(29,30)26-10-11-31-20-9-5-8-19(12-20)23(14-22(28)24-17-23)13-18-6-3-2-4-7-18/h2-9,12,15-16,26H,10-11,13-14,17H2,1H3,(H,24,28)
InChIKeyMQFRFPIYIFJECT-UHFFFAOYSA-N
XLogP1.78
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7S,10S,13S)-N-[(1-methylpyrazol-4-yl)methyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
CID 165378292
N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56642611
N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56835900
N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836034
N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836102
N-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836522
N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836523
N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836591
N-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836748
N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836828
N-[2-[5-[1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluorophenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836831
N-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]-4-fluorophenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836833

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (CID 56836032) is N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CNC(=O)C3)c2)cn1.
What is the InChIKey of N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is MQFRFPIYIFJECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-27-16-21(15-25-27)32(29,30)26-10-11-31-20-9-5-8-19(12-20)23(14-22(28)24-17-23)13-18-6-3-2-4-7-18/h2-9,12,15-16,26H,10-11,13-14,17H2,1H3,(H,24,28).
What are the key properties of N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 454.55 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 56836032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).