1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea

C29H39BN2O6S — CID 163384365

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea (PubChem CID 163384365) has the molecular formula C29H39BN2O6S and a molecular weight of 554.52 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea.

Molecular Properties

• Compound Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea
• PubChem CID: 163384365
• Molecular Formula: C29H39BN2O6S
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.26
• IUPAC Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea
• SMILES: COc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)ccc1CCCB1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C29H39BN2O6S/c1-28(2)29(3,4)38-30(37-28)16-8-11-19-14-15-22(18-25(19)36-5)39(34,35)32-27(33)31-26-23-12-6-9-20(23)17-21-10-7-13-24(21)26/h14-15,17-18H,6-13,16H2,1-5H3,(H2,31,32,33)
• InChIKey: WFCMNBKAFOHCAO-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea?

The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea (CID 163384365) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea.

What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea?

The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea is COc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)ccc1CCCB1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea?

The InChIKey is WFCMNBKAFOHCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BN2O6S/c1-28(2)29(3,4)38-30(37-28)16-8-11-19-14-15-22(18-25(19)36-5)39(34,35)32-27(33)31-26-23-12-6-9-20(23)17-21-10-7-13-24(21)26/h14-15,17-18H,6-13,16H2,1-5H3,(H2,31,32,33).

What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea?

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea has a molecular weight of 554.52 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-methoxy-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenyl]sulfonylurea is sourced from PubChem (CID 163384365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).