1-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)-2-(1-methylpyrazol-4-yl)phenyl]-3-(1-phenylethyl)urea

C28H30N5O3S+ — CID 140810573

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

1-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)-2-(1-methylpyrazol-4-yl)phenyl]-3-(1-phenylethyl)urea (PubChem CID 140810573) has the molecular formula C28H30N5O3S+ and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)-2-(1-methylpyrazol-4-yl)phenyl]-3-(1-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)-2-(1-methylpyrazol-4-yl)phenyl]-3-(1-phenylethyl)urea
• PubChem CID: 140810573
• Molecular Formula: C28H30N5O3S+
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.21
• IUPAC Name: 1-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)-2-(1-methylpyrazol-4-yl)phenyl]-3-(1-phenylethyl)urea
• SMILES: CC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH2+]C3)cc1-c1cnn(C)c1)c1ccccc1
• InChI: InChI=1S/C28H29N5O3S/c1-19(21-6-4-3-5-7-21)31-28(34)32-27-11-10-25(13-26(27)24-16-30-33(2)17-24)37(35,36)18-20-8-9-22-14-29-15-23(22)12-20/h3-13,16-17,19,29H,14-15,18H2,1-2H3,(H2,31,32,34)/p+1
• InChIKey: HJEOYAMTONGANH-UHFFFAOYSA-O
• XLogP: 3.52
• TPSA: 109.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)-2-(1-methylpyrazol-4-yl)phenyl]-3-(1-phenylethyl)urea (CID 140810573) is 1-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)-2-(1-methylpyrazol-4-yl)phenyl]-3-(1-phenylethyl)urea.

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

The canonical SMILES for 1-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)-2-(1-methylpyrazol-4-yl)phenyl]-3-(1-phenylethyl)urea is CC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH2+]C3)cc1-c1cnn(C)c1)c1ccccc1.

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

The InChIKey is HJEOYAMTONGANH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29N5O3S/c1-19(21-6-4-3-5-7-21)31-28(34)32-27-11-10-25(13-26(27)24-16-30-33(2)17-24)37(35,36)18-20-8-9-22-14-29-15-23(22)12-20/h3-13,16-17,19,29H,14-15,18H2,1-2H3,(H2,31,32,34)/p+1.

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

1-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)-2-(1-methylpyrazol-4-yl)phenyl]-3-(1-phenylethyl)urea has a molecular weight of 516.65 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)-2-(1-methylpyrazol-4-yl)phenyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 140810573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).