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

C26H23FN4O4S — CID 118950793

IUPAC1-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea
SMILESO=C(N[C@@H](Cc1ccccc1)c1nccn1-c1ccc2c(c1)CCO2)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C26H23FN4O4S/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/h1-11,13-14,17,22H,12,15-16H2,(H2,29,30,32)/t22-/m0/s1
InChIKeyGQENNCFGPOHHAK-QFIPXVFZSA-N
MW506.56 g/mol
LogP3.92
Rot. Bonds7

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

1-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea (PubChem CID 118950793) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is 1-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea
PubChem CID118950793
Molecular FormulaC26H23FN4O4S
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC Name1-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea
SMILESO=C(N[C@@H](Cc1ccccc1)c1nccn1-c1ccc2c(c1)CCO2)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C26H23FN4O4S/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/h1-11,13-14,17,22H,12,15-16H2,(H2,29,30,32)/t22-/m0/s1
InChIKeyGQENNCFGPOHHAK-QFIPXVFZSA-N
XLogP3.92
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.92
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-(2,3-dihydro-1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea?
The IUPAC name of 1-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea (CID 118950793) is 1-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea.
What is the SMILES notation for 1-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea?
The canonical SMILES for 1-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea is O=C(N[C@@H](Cc1ccccc1)c1nccn1-c1ccc2c(c1)CCO2)NS(=O)(=O)c1ccccc1F.
What is the InChIKey of 1-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea?
The InChIKey is GQENNCFGPOHHAK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23FN4O4S/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/h1-11,13-14,17,22H,12,15-16H2,(H2,29,30,32)/t22-/m0/s1.
What are the key properties of 1-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea?
1-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea has a molecular weight of 506.56 g/mol, XLogP of 3.92, 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-(2,3-dihydro-1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-fluorophenyl)sulfonylurea is sourced from PubChem (CID 118950793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).