N,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide

C17H7Br2F7N2O4S — CID 23123814

IUPACN,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide
SMILESO=C=Nc1c(-c2ccccc2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc(C(=O)NBr)c1Br
InChIInChI=1S/C17H7Br2F7N2O4S/c18-12-10(14(30)28-19)6-5-9(13(12)27-7-29)8-3-1-2-4-11(8)33(31,32)17(25,26)15(20,21)16(22,23)24/h1-6H,(H,28,30)
InChIKeyZGDNLXGWBWJDPO-UHFFFAOYSA-N
MW628.11 g/mol
LogP5.69
Rot. Bonds6

About N,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide

N,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide (PubChem CID 23123814) has the molecular formula C17H7Br2F7N2O4S and a molecular weight of 628.11 g/mol. Its IUPAC name is N,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide.

Molecular Properties

Compound NameN,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide
PubChem CID23123814
Molecular FormulaC17H7Br2F7N2O4S
Molecular Weight628.11 g/mol
Exact Mass625.84
IUPAC NameN,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide
SMILESO=C=Nc1c(-c2ccccc2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc(C(=O)NBr)c1Br
InChIInChI=1S/C17H7Br2F7N2O4S/c18-12-10(14(30)28-19)6-5-9(13(12)27-7-29)8-3-1-2-4-11(8)33(31,32)17(25,26)15(20,21)16(22,23)24/h1-6H,(H,28,30)
InChIKeyZGDNLXGWBWJDPO-UHFFFAOYSA-N
XLogP5.69
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.11
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide?
The IUPAC name of N,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide (CID 23123814) is N,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide.
What is the SMILES notation for N,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide?
The canonical SMILES for N,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide is O=C=Nc1c(-c2ccccc2S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc(C(=O)NBr)c1Br.
What is the InChIKey of N,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide?
The InChIKey is ZGDNLXGWBWJDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7Br2F7N2O4S/c18-12-10(14(30)28-19)6-5-9(13(12)27-7-29)8-3-1-2-4-11(8)33(31,32)17(25,26)15(20,21)16(22,23)24/h1-6H,(H,28,30).
What are the key properties of N,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide?
N,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide has a molecular weight of 628.11 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dibromo-4-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)phenyl]-3-isocyanatobenzamide is sourced from PubChem (CID 23123814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).