1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate

C40H60N8O6S2 — CID 161002043

About 1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate

1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate (PubChem CID 161002043) has the molecular formula C40H60N8O6S2 and a molecular weight of 813.10 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
• PubChem CID: 161002043
• Molecular Formula: C40H60N8O6S2
• Molecular Weight: 813.10 g/mol
• Exact Mass: 812.41
• IUPAC Name: 1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
• SMILES: CN(C)CCN1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1.CN(C)CCN1CC(S(N)(=O)=O)C1.N#COc1c2c(cc3c1CCC3)CCC2
• InChI: InChI=1S/C20H30N4O3S.C13H13NO.C7H17N3O2S/c1-23(2)9-10-24-12-16(13-24)28(26,27)22-20(25)21-19-17-7-3-5-14(17)11-15-6-4-8-18(15)19;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-9(2)3-4-10-5-7(6-10)13(8,11)12/h11,16H,3-10,12-13H2,1-2H3,(H2,21,22,25);7H,1-6H2;7H,3-6H2,1-2H3,(H2,8,11,12)
• InChIKey: TVZXDVMCZKUMGK-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 181.41 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	813.10
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate?

The IUPAC name of 1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate (CID 161002043) is 1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate is CN(C)CCN1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1.CN(C)CCN1CC(S(N)(=O)=O)C1.N#COc1c2c(cc3c1CCC3)CCC2.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate?

The InChIKey is TVZXDVMCZKUMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S.C13H13NO.C7H17N3O2S/c1-23(2)9-10-24-12-16(13-24)28(26,27)22-20(25)21-19-17-7-3-5-14(17)11-15-6-4-8-18(15)19;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-9(2)3-4-10-5-7(6-10)13(8,11)12/h11,16H,3-10,12-13H2,1-2H3,(H2,21,22,25);7H,1-6H2;7H,3-6H2,1-2H3,(H2,8,11,12).

What are the key properties of 1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate?

1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate has a molecular weight of 813.10 g/mol, XLogP of 2.41, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate is sourced from PubChem (CID 161002043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).