1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea

C25H28N3O4S+ — CID 140810582

About 1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea

1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea (PubChem CID 140810582) has the molecular formula C25H28N3O4S+ and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
• PubChem CID: 140810582
• Molecular Formula: C25H28N3O4S+
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.18
• IUPAC Name: 1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
• SMILES: CC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH+](C)C3)c(O)c1)c1ccccc1
• InChI: InChI=1S/C25H27N3O4S/c1-17(19-6-4-3-5-7-19)26-25(30)27-22-10-11-24(23(29)13-22)33(31,32)16-18-8-9-20-14-28(2)15-21(20)12-18/h3-13,17,29H,14-16H2,1-2H3,(H2,26,27,30)/p+1
• InChIKey: IXOOWIOKDDLNQT-UHFFFAOYSA-O
• XLogP: 2.78
• TPSA: 99.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?

The IUPAC name of 1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea (CID 140810582) is 1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea.

What is the SMILES notation for 1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?

The canonical SMILES for 1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea is CC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH+](C)C3)c(O)c1)c1ccccc1.

What is the InChIKey of 1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?

The InChIKey is IXOOWIOKDDLNQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N3O4S/c1-17(19-6-4-3-5-7-19)26-25(30)27-22-10-11-24(23(29)13-22)33(31,32)16-18-8-9-20-14-28(2)15-21(20)12-18/h3-13,17,29H,14-16H2,1-2H3,(H2,26,27,30)/p+1.

What are the key properties of 1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?

1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea has a molecular weight of 466.58 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 140810582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).