1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide

C40H58N6O8S2 — CID 162007542

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide (PubChem CID 162007542) has the molecular formula C40H58N6O8S2 and a molecular weight of 815.07 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide
• PubChem CID: 162007542
• Molecular Formula: C40H58N6O8S2
• Molecular Weight: 815.07 g/mol
• Exact Mass: 814.38
• IUPAC Name: 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide
• SMILES: NS(=O)(=O)CCCN1CCOCC1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCCN1CCOCC1.O=C=Nc1c2c(cc3c1CCC3)CCC2
• InChI: InChI=1S/C20H29N3O4S.C13H13NO.C7H16N2O3S/c24-20(22-28(25,26)13-3-8-23-9-11-27-12-10-23)21-19-17-6-1-4-15(17)14-16-5-2-7-18(16)19;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;8-13(10,11)7-1-2-9-3-5-12-6-4-9/h14H,1-13H2,(H2,21,22,24);7H,1-6H2;1-7H2,(H2,8,10,11)
• InChIKey: YTAOKMWDXBQAOG-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 189.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.07
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide?

The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide (CID 162007542) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide.

What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide?

The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide is NS(=O)(=O)CCCN1CCOCC1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)CCCN1CCOCC1.O=C=Nc1c2c(cc3c1CCC3)CCC2.

What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide?

The InChIKey is YTAOKMWDXBQAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S.C13H13NO.C7H16N2O3S/c24-20(22-28(25,26)13-3-8-23-9-11-27-12-10-23)21-19-17-6-1-4-15(17)14-16-5-2-7-18(16)19;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;8-13(10,11)7-1-2-9-3-5-12-6-4-9/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-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide?

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide has a molecular weight of 815.07 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide is sourced from PubChem (CID 162007542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).