2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide

C17H10F17N3O6S — CID 10723468

IUPAC2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
SMILESO=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIInChI=1S/C17H10F17N3O6S/c18-10(19,12(22,23)14(26,27)16(30,31)32)11(20,21)13(24,25)15(28,29)17(33,34)44(42,43)36(6-9(38)35-39)5-7-1-3-8(4-2-7)37(40)41/h1-4,39H,5-6H2,(H,35,38)
InChIKeyGHHVNOZFZMDYFQ-UHFFFAOYSA-N
MW707.31 g/mol
LogP5.20
Rot. Bonds13

About 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide

2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide (PubChem CID 10723468) has the molecular formula C17H10F17N3O6S and a molecular weight of 707.31 g/mol. Its IUPAC name is 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
PubChem CID10723468
Molecular FormulaC17H10F17N3O6S
Molecular Weight707.31 g/mol
Exact Mass707.00
IUPAC Name2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
SMILESO=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIInChI=1S/C17H10F17N3O6S/c18-10(19,12(22,23)14(26,27)16(30,31)32)11(20,21)13(24,25)15(28,29)17(33,34)44(42,43)36(6-9(38)35-39)5-7-1-3-8(4-2-7)37(40)41/h1-4,39H,5-6H2,(H,35,38)
InChIKeyGHHVNOZFZMDYFQ-UHFFFAOYSA-N
XLogP5.20
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.31
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
The IUPAC name of 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide (CID 10723468) is 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide.
What is the SMILES notation for 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
The canonical SMILES for 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide is O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO.
What is the InChIKey of 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
The InChIKey is GHHVNOZFZMDYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F17N3O6S/c18-10(19,12(22,23)14(26,27)16(30,31)32)11(20,21)13(24,25)15(28,29)17(33,34)44(42,43)36(6-9(38)35-39)5-7-1-3-8(4-2-7)37(40)41/h1-4,39H,5-6H2,(H,35,38).
What are the key properties of 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide has a molecular weight of 707.31 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide is sourced from PubChem (CID 10723468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).