N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide

C19H14F7N3O7S2 — CID 21209883

IUPACN-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide
SMILESCC(=O)Nc1cccc(NC(=O)CS(=O)c2ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H14F7N3O7S2/c1-10(30)27-11-3-2-4-12(7-11)28-16(31)9-37(34)15-6-5-13(8-14(15)29(32)33)38(35,36)19(25,26)17(20,21)18(22,23)24/h2-8H,9H2,1H3,(H,27,30)(H,28,31)
InChIKeyIMZIRISETVLMNP-UHFFFAOYSA-N
MW593.46 g/mol
LogP3.86
Rot. Bonds9

About N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide

N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide (PubChem CID 21209883) has the molecular formula C19H14F7N3O7S2 and a molecular weight of 593.46 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide
PubChem CID21209883
Molecular FormulaC19H14F7N3O7S2
Molecular Weight593.46 g/mol
Exact Mass593.02
IUPAC NameN-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide
SMILESCC(=O)Nc1cccc(NC(=O)CS(=O)c2ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H14F7N3O7S2/c1-10(30)27-11-3-2-4-12(7-11)28-16(31)9-37(34)15-6-5-13(8-14(15)29(32)33)38(35,36)19(25,26)17(20,21)18(22,23)24/h2-8H,9H2,1H3,(H,27,30)(H,28,31)
InChIKeyIMZIRISETVLMNP-UHFFFAOYSA-N
XLogP3.86
TPSA152.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21209912
2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
CID 11863376
2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 21206312
N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide
CID 21209936
phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
CID 40588459
(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
CID 5261912
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone
CID 21209834
2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 11918436
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
N-(8-nitronaphthalen-2-yl)acetamide
CID 615480
N-(3-acetamidophenyl)-2-(4-nitrophenyl)acetamide
CID 3317661
N-(1,1-dioxothiolan-3-yl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitroanilino]acetamide
CID 5041903

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide (CID 21209883) is N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide is CC(=O)Nc1cccc(NC(=O)CS(=O)c2ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide?
The InChIKey is IMZIRISETVLMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F7N3O7S2/c1-10(30)27-11-3-2-4-12(7-11)28-16(31)9-37(34)15-6-5-13(8-14(15)29(32)33)38(35,36)19(25,26)17(20,21)18(22,23)24/h2-8H,9H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide?
N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide has a molecular weight of 593.46 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide is sourced from PubChem (CID 21209883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).