1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea

C29H26N4O4S — CID 118950714

IUPAC1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)c1nccn1-c1ccc(-c2ccoc2)cc1
InChIInChI=1S/C29H26N4O4S/c1-21-7-5-6-10-27(21)38(35,36)32-29(34)31-26(19-22-8-3-2-4-9-22)28-30-16-17-33(28)25-13-11-23(12-14-25)24-15-18-37-20-24/h2-18,20,26H,19H2,1H3,(H2,31,32,34)/t26-/m0/s1
InChIKeyGKORWUOCTDVXFK-SANMLTNESA-N
MW526.62 g/mol
LogP5.41
Rot. Bonds8

About 1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea

1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea (PubChem CID 118950714) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
PubChem CID118950714
Molecular FormulaC29H26N4O4S
Molecular Weight526.62 g/mol
Exact Mass526.17
IUPAC Name1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)c1nccn1-c1ccc(-c2ccoc2)cc1
InChIInChI=1S/C29H26N4O4S/c1-21-7-5-6-10-27(21)38(35,36)32-29(34)31-26(19-22-8-3-2-4-9-22)28-30-16-17-33(28)25-13-11-23(12-14-25)24-15-18-37-20-24/h2-18,20,26H,19H2,1H3,(H2,31,32,34)/t26-/m0/s1
InChIKeyGKORWUOCTDVXFK-SANMLTNESA-N
XLogP5.41
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 55.41
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-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea?
The IUPAC name of 1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea (CID 118950714) is 1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea is Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)c1nccn1-c1ccc(-c2ccoc2)cc1.
What is the InChIKey of 1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea?
The InChIKey is GKORWUOCTDVXFK-SANMLTNESA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-21-7-5-6-10-27(21)38(35,36)32-29(34)31-26(19-22-8-3-2-4-9-22)28-30-16-17-33(28)25-13-11-23(12-14-25)24-15-18-37-20-24/h2-18,20,26H,19H2,1H3,(H2,31,32,34)/t26-/m0/s1.
What are the key properties of 1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea?
1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea has a molecular weight of 526.62 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[1-[4-(furan-3-yl)phenyl]imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea is sourced from PubChem (CID 118950714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).