N-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide

C15H14F7N3O7S2 — CID 5041903

IUPACN-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide
SMILESO=C(CNc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H14F7N3O7S2/c16-13(17,14(18,19)20)15(21,22)34(31,32)9-1-2-10(11(5-9)25(27)28)23-6-12(26)24-8-3-4-33(29,30)7-8/h1-2,5,8,23H,3-4,6-7H2,(H,24,26)
InChIKeyJVBCESITOLANDZ-UHFFFAOYSA-N
MW545.41 g/mol
LogP1.87
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide (PubChem CID 5041903) has the molecular formula C15H14F7N3O7S2 and a molecular weight of 545.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide
PubChem CID5041903
Molecular FormulaC15H14F7N3O7S2
Molecular Weight545.41 g/mol
Exact Mass545.02
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide
SMILESO=C(CNc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H14F7N3O7S2/c16-13(17,14(18,19)20)15(21,22)34(31,32)9-1-2-10(11(5-9)25(27)28)23-6-12(26)24-8-3-4-33(29,30)7-8/h1-2,5,8,23H,3-4,6-7H2,(H,24,26)
InChIKeyJVBCESITOLANDZ-UHFFFAOYSA-N
XLogP1.87
TPSA152.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide (CID 5041903) is N-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide is O=C(CNc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide?
The InChIKey is JVBCESITOLANDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F7N3O7S2/c16-13(17,14(18,19)20)15(21,22)34(31,32)9-1-2-10(11(5-9)25(27)28)23-6-12(26)24-8-3-4-33(29,30)7-8/h1-2,5,8,23H,3-4,6-7H2,(H,24,26).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide has a molecular weight of 545.41 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide is sourced from PubChem (CID 5041903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).