3-(azetidin-3-ylsulfonyl)-1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-1-propan-2-ylurea

C22H28N4O4S — CID 155613838

About 3-(azetidin-3-ylsulfonyl)-1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-1-propan-2-ylurea

3-(azetidin-3-ylsulfonyl)-1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-1-propan-2-ylurea (PubChem CID 155613838) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-(azetidin-3-ylsulfonyl)-1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 3-(azetidin-3-ylsulfonyl)-1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-1-propan-2-ylurea
• PubChem CID: 155613838
• Molecular Formula: C22H28N4O4S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.18
• IUPAC Name: 3-(azetidin-3-ylsulfonyl)-1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-1-propan-2-ylurea
• SMILES: COc1cc(-c2ccc3c(c2N(C(=O)NS(=O)(=O)C2CNC2)C(C)C)CCC3)ccn1
• InChI: InChI=1S/C22H28N4O4S/c1-14(2)26(22(27)25-31(28,29)17-12-23-13-17)21-18-6-4-5-15(18)7-8-19(21)16-9-10-24-20(11-16)30-3/h7-11,14,17,23H,4-6,12-13H2,1-3H3,(H,25,27)
• InChIKey: ONNJTMPLUMOCCA-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-ylsulfonyl)-1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-1-propan-2-ylurea?

The IUPAC name of 3-(azetidin-3-ylsulfonyl)-1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-1-propan-2-ylurea (CID 155613838) is 3-(azetidin-3-ylsulfonyl)-1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-1-propan-2-ylurea.

What is the SMILES notation for 3-(azetidin-3-ylsulfonyl)-1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-1-propan-2-ylurea?

The canonical SMILES for 3-(azetidin-3-ylsulfonyl)-1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-1-propan-2-ylurea is COc1cc(-c2ccc3c(c2N(C(=O)NS(=O)(=O)C2CNC2)C(C)C)CCC3)ccn1.

What is the InChIKey of 3-(azetidin-3-ylsulfonyl)-1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-1-propan-2-ylurea?

The InChIKey is ONNJTMPLUMOCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-14(2)26(22(27)25-31(28,29)17-12-23-13-17)21-18-6-4-5-15(18)7-8-19(21)16-9-10-24-20(11-16)30-3/h7-11,14,17,23H,4-6,12-13H2,1-3H3,(H,25,27).

What are the key properties of 3-(azetidin-3-ylsulfonyl)-1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-1-propan-2-ylurea?

3-(azetidin-3-ylsulfonyl)-1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-1-propan-2-ylurea has a molecular weight of 444.56 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(azetidin-3-ylsulfonyl)-1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-1-propan-2-ylurea is sourced from PubChem (CID 155613838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).