1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea

C26H21FN4O4S — CID 118950921

IUPAC1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea
SMILESO=C(N[C@@H](Cc1ccccc1)c1nccn1-c1ccc2occc2c1)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C26H21FN4O4S/c27-21-8-4-5-9-24(21)36(33,34)30-26(32)29-22(16-18-6-2-1-3-7-18)25-28-13-14-31(25)20-10-11-23-19(17-20)12-15-35-23/h1-15,17,22H,16H2,(H2,29,30,32)/t22-/m0/s1
InChIKeyQLPJGULEECXUGX-QFIPXVFZSA-N
MW504.54 g/mol
LogP4.73
Rot. Bonds7

About 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea

1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea (PubChem CID 118950921) has the molecular formula C26H21FN4O4S and a molecular weight of 504.54 g/mol. Its IUPAC name is 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea
PubChem CID118950921
Molecular FormulaC26H21FN4O4S
Molecular Weight504.54 g/mol
Exact Mass504.13
IUPAC Name1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea
SMILESO=C(N[C@@H](Cc1ccccc1)c1nccn1-c1ccc2occc2c1)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C26H21FN4O4S/c27-21-8-4-5-9-24(21)36(33,34)30-26(32)29-22(16-18-6-2-1-3-7-18)25-28-13-14-31(25)20-10-11-23-19(17-20)12-15-35-23/h1-15,17,22H,16H2,(H2,29,30,32)/t22-/m0/s1
InChIKeyQLPJGULEECXUGX-QFIPXVFZSA-N
XLogP4.73
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea?
The IUPAC name of 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea (CID 118950921) is 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea.
What is the SMILES notation for 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea?
The canonical SMILES for 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea is O=C(N[C@@H](Cc1ccccc1)c1nccn1-c1ccc2occc2c1)NS(=O)(=O)c1ccccc1F.
What is the InChIKey of 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea?
The InChIKey is QLPJGULEECXUGX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21FN4O4S/c27-21-8-4-5-9-24(21)36(33,34)30-26(32)29-22(16-18-6-2-1-3-7-18)25-28-13-14-31(25)20-10-11-23-19(17-20)12-15-35-23/h1-15,17,22H,16H2,(H2,29,30,32)/t22-/m0/s1.
What are the key properties of 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea?
1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea has a molecular weight of 504.54 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea is sourced from PubChem (CID 118950921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).