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

C27H24N4O4S — CID 118950686

IUPAC1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)c1nccn1-c1ccc2occc2c1
InChIInChI=1S/C27H24N4O4S/c1-19-7-5-6-10-25(19)36(33,34)30-27(32)29-23(17-20-8-3-2-4-9-20)26-28-14-15-31(26)22-11-12-24-21(18-22)13-16-35-24/h2-16,18,23H,17H2,1H3,(H2,29,30,32)/t23-/m0/s1
InChIKeyBLDPNOBTHDYMJG-QHCPKHFHSA-N
MW500.58 g/mol
LogP4.90
Rot. Bonds7

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

1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea (PubChem CID 118950686) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
PubChem CID118950686
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Name1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)c1nccn1-c1ccc2occc2c1
InChIInChI=1S/C27H24N4O4S/c1-19-7-5-6-10-25(19)36(33,34)30-27(32)29-23(17-20-8-3-2-4-9-20)26-28-14-15-31(26)22-11-12-24-21(18-22)13-16-35-24/h2-16,18,23H,17H2,1H3,(H2,29,30,32)/t23-/m0/s1
InChIKeyBLDPNOBTHDYMJG-QHCPKHFHSA-N
XLogP4.90
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.90
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-methylphenyl)sulfonylurea?
The IUPAC name of 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea (CID 118950686) is 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea is Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)c1nccn1-c1ccc2occc2c1.
What is the InChIKey of 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea?
The InChIKey is BLDPNOBTHDYMJG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-19-7-5-6-10-25(19)36(33,34)30-27(32)29-23(17-20-8-3-2-4-9-20)26-28-14-15-31(26)22-11-12-24-21(18-22)13-16-35-24/h2-16,18,23H,17H2,1H3,(H2,29,30,32)/t23-/m0/s1.
What are the key properties of 1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea?
1-[(1S)-1-[1-(1-benzofuran-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea has a molecular weight of 500.58 g/mol, XLogP of 4.90, 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-methylphenyl)sulfonylurea is sourced from PubChem (CID 118950686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).