2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene

C34H50N6O6S2 — CID 159846697

About 2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene

2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene (PubChem CID 159846697) has the molecular formula C34H50N6O6S2 and a molecular weight of 702.94 g/mol. Its IUPAC name is 2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene.

Molecular Properties

• Compound Name: 2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
• PubChem CID: 159846697
• Molecular Formula: C34H50N6O6S2
• Molecular Weight: 702.94 g/mol
• Exact Mass: 702.32
• IUPAC Name: 2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
• SMILES: CCNCCS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.CCNCCS(N)(=O)=O.O=C=Nc1c2c(cc3c1CCC3)CCC2
• InChI: InChI=1S/C17H25N3O3S.C13H13NO.C4H12N2O2S/c1-2-18-9-10-24(22,23)20-17(21)19-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-2-6-3-4-9(5,7)8/h11,18H,2-10H2,1H3,(H2,19,20,21);7H,1-6H2;6H,2-4H2,1H3,(H2,5,7,8)
• InChIKey: NPKBAGKUUTVPKE-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 188.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.94
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?

The IUPAC name of 2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene (CID 159846697) is 2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene.

What is the SMILES notation for 2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?

The canonical SMILES for 2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene is CCNCCS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.CCNCCS(N)(=O)=O.O=C=Nc1c2c(cc3c1CCC3)CCC2.

What is the InChIKey of 2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?

The InChIKey is NPKBAGKUUTVPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S.C13H13NO.C4H12N2O2S/c1-2-18-9-10-24(22,23)20-17(21)19-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16;15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-2-6-3-4-9(5,7)8/h11,18H,2-10H2,1H3,(H2,19,20,21);7H,1-6H2;6H,2-4H2,1H3,(H2,5,7,8).

What are the key properties of 2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene?

2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene has a molecular weight of 702.94 g/mol, XLogP of 3.24, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene is sourced from PubChem (CID 159846697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).