9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate

C34H40N4O6S — CID 75982873

About 9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 75982873) has the molecular formula C34H40N4O6S and a molecular weight of 632.78 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 75982873
• Molecular Formula: C34H40N4O6S
• Molecular Weight: 632.78 g/mol
• Exact Mass: 632.27
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(C=O)NC(=O)OCC2c3ccccc3-c3ccccc32)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C34H40N4O6S/c1-20-21(2)31(22(3)28-17-34(4,5)44-30(20)28)45(41,42)38-32(35)36-16-10-11-23(18-39)37-33(40)43-19-29-26-14-8-6-12-24(26)25-13-7-9-15-27(25)29/h6-9,12-15,18,23,29H,10-11,16-17,19H2,1-5H3,(H,37,40)(H3,35,36,38)
• InChIKey: SXXUIYIKSSZLQR-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 149.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.78
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate (CID 75982873) is 9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(C=O)NC(=O)OCC2c3ccccc3-c3ccccc32)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate?

The InChIKey is SXXUIYIKSSZLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O6S/c1-20-21(2)31(22(3)28-17-34(4,5)44-30(20)28)45(41,42)38-32(35)36-16-10-11-23(18-39)37-33(40)43-19-29-26-14-8-6-12-24(26)25-13-7-9-15-27(25)29/h6-9,12-15,18,23,29H,10-11,16-17,19H2,1-5H3,(H,37,40)(H3,35,36,38).

What are the key properties of 9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 632.78 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 75982873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).