N-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide

C21H21FN4O4S — CID 70982385

IUPACN-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cc3c(cc2F)C(=O)NC3Cc2ccccc2)c1
InChIInChI=1S/C21H21FN4O4S/c1-26-12-20(23-13-26)31(28,29)24-7-8-30-19-11-15-16(10-17(19)22)21(27)25-18(15)9-14-5-3-2-4-6-14/h2-6,10-13,18,24H,7-9H2,1H3,(H,25,27)
InChIKeyGMSRXQXNTQDAFW-UHFFFAOYSA-N
MW444.49 g/mol
LogP1.94
Rot. Bonds8

About N-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide

N-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 70982385) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID70982385
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC NameN-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cc3c(cc2F)C(=O)NC3Cc2ccccc2)c1
InChIInChI=1S/C21H21FN4O4S/c1-26-12-20(23-13-26)31(28,29)24-7-8-30-19-11-15-16(10-17(19)22)21(27)25-18(15)9-14-5-3-2-4-6-14/h2-6,10-13,18,24H,7-9H2,1H3,(H,25,27)
InChIKeyGMSRXQXNTQDAFW-UHFFFAOYSA-N
XLogP1.94
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide (CID 70982385) is N-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCOc2cc3c(cc2F)C(=O)NC3Cc2ccccc2)c1.
What is the InChIKey of N-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is GMSRXQXNTQDAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-26-12-20(23-13-26)31(28,29)24-7-8-30-19-11-15-16(10-17(19)22)21(27)25-18(15)9-14-5-3-2-4-6-14/h2-6,10-13,18,24H,7-9H2,1H3,(H,25,27).
What are the key properties of N-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 444.49 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-benzyl-6-fluoro-1-oxo-2,3-dihydroisoindol-5-yl)oxy]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 70982385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).