3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate

C54H62F2N8O6S2 — CID 162016456

About 3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate

3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate (PubChem CID 162016456) has the molecular formula C54H62F2N8O6S2 and a molecular weight of 1021.27 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate.

Molecular Properties

• Compound Name: 3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate
• PubChem CID: 162016456
• Molecular Formula: C54H62F2N8O6S2
• Molecular Weight: 1021.27 g/mol
• Exact Mass: 1020.42
• IUPAC Name: 3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate
• SMILES: CCN(CCCS(=O)(=O)NC(=O)Nc1c(-c2ccncc2)cc(F)c2c1CCC2)Cc1ccccc1.CCN(CCCS(N)(=O)=O)Cc1ccccc1.N#COc1c(-c2ccncc2)cc(F)c2c1CCC2
• InChI: InChI=1S/C27H31FN4O3S.C15H11FN2O.C12H20N2O2S/c1-2-32(19-20-8-4-3-5-9-20)16-7-17-36(34,35)31-27(33)30-26-23-11-6-10-22(23)25(28)18-24(26)21-12-14-29-15-13-21;16-14-8-13(10-4-6-18-7-5-10)15(19-9-17)12-3-1-2-11(12)14;1-2-14(9-6-10-17(13,15)16)11-12-7-4-3-5-8-12/h3-5,8-9,12-15,18H,2,6-7,10-11,16-17,19H2,1H3,(H2,30,31,33);4-8H,1-3H2;3-5,7-8H,2,6,9-11H2,1H3,(H2,13,15,16)
• InChIKey: YUEAQSVNAHYVMZ-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 200.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.27
LogP ≤ 5	9.16
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 3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate?

The IUPAC name of 3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate (CID 162016456) is 3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate.

What is the SMILES notation for 3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate?

The canonical SMILES for 3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate is CCN(CCCS(=O)(=O)NC(=O)Nc1c(-c2ccncc2)cc(F)c2c1CCC2)Cc1ccccc1.CCN(CCCS(N)(=O)=O)Cc1ccccc1.N#COc1c(-c2ccncc2)cc(F)c2c1CCC2.

What is the InChIKey of 3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate?

The InChIKey is YUEAQSVNAHYVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3S.C15H11FN2O.C12H20N2O2S/c1-2-32(19-20-8-4-3-5-9-20)16-7-17-36(34,35)31-27(33)30-26-23-11-6-10-22(23)25(28)18-24(26)21-12-14-29-15-13-21;16-14-8-13(10-4-6-18-7-5-10)15(19-9-17)12-3-1-2-11(12)14;1-2-14(9-6-10-17(13,15)16)11-12-7-4-3-5-8-12/h3-5,8-9,12-15,18H,2,6-7,10-11,16-17,19H2,1H3,(H2,30,31,33);4-8H,1-3H2;3-5,7-8H,2,6,9-11H2,1H3,(H2,13,15,16).

What are the key properties of 3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate?

3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate has a molecular weight of 1021.27 g/mol, XLogP of 9.16, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate is sourced from PubChem (CID 162016456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).