1-[1-(2-azidoethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclopentylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-methylpropyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea

C119H162F3N21O18S6 — CID 167628205

About 1-[1-(2-azidoethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclopentylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-methylpropyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea

1-[1-(2-azidoethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclopentylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-methylpropyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea (PubChem CID 167628205) has the molecular formula C119H162F3N21O18S6 and a molecular weight of 2424.13 g/mol. Its IUPAC name is 1-[1-(2-azidoethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclopentylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-methylpropyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea.

Molecular Properties

• Compound Name: 1-[1-(2-azidoethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclopentylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-methylpropyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea
• PubChem CID: 167628205
• Molecular Formula: C119H162F3N21O18S6
• Molecular Weight: 2424.13 g/mol
• Exact Mass: 2422.07
• IUPAC Name: 1-[1-(2-azidoethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclopentylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-methylpropyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea
• SMILES: CC(C)CN1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(C2CCCC2)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(C2CCCCC2)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC(F)(F)F)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC2CC2)C1.[N-]=[N+]=NCCN1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1
• InChI: InChI=1S/C22H31N3O3S.C21H29N3O3S.C20H27N3O3S.C20H29N3O3S.C18H22F3N3O3S.C18H24N6O3S/c26-22(23-21-19-10-4-6-15(19)12-16-7-5-11-20(16)21)24-29(27,28)18-13-25(14-18)17-8-2-1-3-9-17;25-21(23-28(26,27)17-12-24(13-17)16-7-1-2-8-16)22-20-18-9-3-5-14(18)11-15-6-4-10-19(15)20;24-20(22-27(25,26)16-11-23(12-16)10-13-7-8-13)21-19-17-5-1-3-14(17)9-15-4-2-6-18(15)19;1-13(2)10-23-11-16(12-23)27(25,26)22-20(24)21-19-17-7-3-5-14(17)9-15-6-4-8-18(15)19;19-18(20,21)10-24-8-13(9-24)28(26,27)23-17(25)22-16-14-5-1-3-11(14)7-12-4-2-6-15(12)16;19-23-20-7-8-24-10-14(11-24)28(26,27)22-18(25)21-17-15-5-1-3-12(15)9-13-4-2-6-16(13)17/h12,17-18H,1-11,13-14H2,(H2,23,24,26);11,16-17H,1-10,12-13H2,(H2,22,23,25);9,13,16H,1-8,10-12H2,(H2,21,22,24);9,13,16H,3-8,10-12H2,1-2H3,(H2,21,22,24);7,13H,1-6,8-10H2,(H2,22,23,25);9,14H,1-8,10-11H2,(H2,21,22,25)
• InChIKey: NKKCEGUSZWDTDG-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 519.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2424.13
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-azidoethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclopentylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-methylpropyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea?

The IUPAC name of 1-[1-(2-azidoethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclopentylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-methylpropyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea (CID 167628205) is 1-[1-(2-azidoethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclopentylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-methylpropyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea.

What is the SMILES notation for 1-[1-(2-azidoethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclopentylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-methylpropyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea?

The canonical SMILES for 1-[1-(2-azidoethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclopentylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-methylpropyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea is CC(C)CN1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(C2CCCC2)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(C2CCCCC2)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC(F)(F)F)C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)C1CN(CC2CC2)C1.[N-]=[N+]=NCCN1CC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1.

What is the InChIKey of 1-[1-(2-azidoethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclopentylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-methylpropyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea?

The InChIKey is NKKCEGUSZWDTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S.C21H29N3O3S.C20H27N3O3S.C20H29N3O3S.C18H22F3N3O3S.C18H24N6O3S/c26-22(23-21-19-10-4-6-15(19)12-16-7-5-11-20(16)21)24-29(27,28)18-13-25(14-18)17-8-2-1-3-9-17;25-21(23-28(26,27)17-12-24(13-17)16-7-1-2-8-16)22-20-18-9-3-5-14(18)11-15-6-4-10-19(15)20;24-20(22-27(25,26)16-11-23(12-16)10-13-7-8-13)21-19-17-5-1-3-14(17)9-15-4-2-6-18(15)19;1-13(2)10-23-11-16(12-23)27(25,26)22-20(24)21-19-17-7-3-5-14(17)9-15-6-4-8-18(15)19;19-18(20,21)10-24-8-13(9-24)28(26,27)23-17(25)22-16-14-5-1-3-11(14)7-12-4-2-6-15(12)16;19-23-20-7-8-24-10-14(11-24)28(26,27)22-18(25)21-17-15-5-1-3-12(15)9-13-4-2-6-16(13)17/h12,17-18H,1-11,13-14H2,(H2,23,24,26);11,16-17H,1-10,12-13H2,(H2,22,23,25);9,13,16H,1-8,10-12H2,(H2,21,22,24);9,13,16H,3-8,10-12H2,1-2H3,(H2,21,22,24);7,13H,1-6,8-10H2,(H2,22,23,25);9,14H,1-8,10-11H2,(H2,21,22,25).

What are the key properties of 1-[1-(2-azidoethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclopentylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-methylpropyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea?

1-[1-(2-azidoethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclopentylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-methylpropyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea has a molecular weight of 2424.13 g/mol, XLogP of 15.01, 28 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-azidoethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1-cyclopentylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-methylpropyl)azetidin-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]sulfonylurea is sourced from PubChem (CID 167628205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).