tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-λ4-sulfanylidene]carbamate;tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C56H62F14I2N6O9S2 — CID 158167261

About tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-λ4-sulfanylidene]carbamate;tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-λ4-sulfanylidene]carbamate;tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 158167261) has the molecular formula C56H62F14I2N6O9S2 and a molecular weight of 1547.06 g/mol. Its IUPAC name is tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-λ4-sulfanylidene]carbamate;tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-λ4-sulfanylidene]carbamate;tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 158167261
• Molecular Formula: C56H62F14I2N6O9S2
• Molecular Weight: 1547.06 g/mol
• Exact Mass: 1546.19
• IUPAC Name: tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-λ4-sulfanylidene]carbamate;tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=NC(=O)OC(C)(C)C.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)=NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H31F7IN3O5S.C28H31F7IN3O4S/c1-15-13-16(26(29,27(30,31)32)28(33,34)35)11-12-19(15)37-21(40)17-9-8-10-18(36)20(17)22(41)38-25(5,6)14-45(7,43)39-23(42)44-24(2,3)4;1-15-13-16(26(29,27(30,31)32)28(33,34)35)11-12-19(15)37-21(40)17-9-8-10-18(36)20(17)22(41)38-25(5,6)14-44(7)39-23(42)43-24(2,3)4/h8-13H,14H2,1-7H3,(H,37,40)(H,38,41);8-13H,14H2,1-7H3,(H,37,40)(H,38,41)
• InChIKey: FWZPRIJAMBZJCD-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 210.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1547.06
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-λ4-sulfanylidene]carbamate;tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-λ4-sulfanylidene]carbamate;tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 158167261) is tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-λ4-sulfanylidene]carbamate;tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-λ4-sulfanylidene]carbamate;tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-λ4-sulfanylidene]carbamate;tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-oxo-λ6-sulfanylidene]carbamate is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=NC(=O)OC(C)(C)C.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)=NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-λ4-sulfanylidene]carbamate;tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is FWZPRIJAMBZJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F7IN3O5S.C28H31F7IN3O4S/c1-15-13-16(26(29,27(30,31)32)28(33,34)35)11-12-19(15)37-21(40)17-9-8-10-18(36)20(17)22(41)38-25(5,6)14-45(7,43)39-23(42)44-24(2,3)4;1-15-13-16(26(29,27(30,31)32)28(33,34)35)11-12-19(15)37-21(40)17-9-8-10-18(36)20(17)22(41)38-25(5,6)14-44(7)39-23(42)43-24(2,3)4/h8-13H,14H2,1-7H3,(H,37,40)(H,38,41);8-13H,14H2,1-7H3,(H,37,40)(H,38,41).

What are the key properties of tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-λ4-sulfanylidene]carbamate;tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-λ4-sulfanylidene]carbamate;tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 1547.06 g/mol, XLogP of 15.70, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-λ4-sulfanylidene]carbamate;tert-butyl N-[[2-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]-2-methylpropyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 158167261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).