1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide

C40H58N6O6S2 — CID 158493919

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide (PubChem CID 158493919) has the molecular formula C40H58N6O6S2 and a molecular weight of 783.07 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide.

Molecular Properties

• Compound Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide
• PubChem CID: 158493919
• Molecular Formula: C40H58N6O6S2
• Molecular Weight: 783.07 g/mol
• Exact Mass: 782.39
• IUPAC Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide
• SMILES: NS(=O)(=O)CCN1CCCCC1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCN1CCCCC1.O=C=Nc1c2c(cc3c1CCC3)CCC2
• InChI: InChI=1S/C20H29N3O3S.C13H13NO.C7H16N2O2S/c24-20(22-27(25,26)13-12-23-10-2-1-3-11-23)21-19-17-8-4-6-15(17)14-16-7-5-9-18(16)19;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;8-12(10,11)7-6-9-4-2-1-3-5-9/h14H,1-13H2,(H2,21,22,24);7H,1-6H2;1-7H2,(H2,8,10,11)
• InChIKey: HJASMLLALRGTIZ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 171.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.07
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide?

The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide (CID 158493919) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide.

What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide?

The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide is NS(=O)(=O)CCN1CCCCC1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCN1CCCCC1.O=C=Nc1c2c(cc3c1CCC3)CCC2.

What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide?

The InChIKey is HJASMLLALRGTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S.C13H13NO.C7H16N2O2S/c24-20(22-27(25,26)13-12-23-10-2-1-3-11-23)21-19-17-8-4-6-15(17)14-16-7-5-9-18(16)19;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;8-12(10,11)7-6-9-4-2-1-3-5-9/h14H,1-13H2,(H2,21,22,24);7H,1-6H2;1-7H2,(H2,8,10,11).

What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide?

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide has a molecular weight of 783.07 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide is sourced from PubChem (CID 158493919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).