N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide

C18H13F7N2O5S3 — CID 21206347

IUPACN-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
SMILESCS(=O)c1ccc(S(=O)CC(=O)Nc2ccccc2SC(F)(F)C(F)(F)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13F7N2O5S3/c1-34(31)10-6-7-14(12(8-10)27(29)30)35(32)9-15(28)26-11-4-2-3-5-13(11)33-18(24,25)16(19,20)17(21,22)23/h2-8H,9H2,1H3,(H,26,28)
InChIKeyZCDHVPBBTCSECV-UHFFFAOYSA-N
MW566.50 g/mol
LogP4.96
Rot. Bonds9

About N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide

N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide (PubChem CID 21206347) has the molecular formula C18H13F7N2O5S3 and a molecular weight of 566.50 g/mol. Its IUPAC name is N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide.

Molecular Properties

Compound NameN-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
PubChem CID21206347
Molecular FormulaC18H13F7N2O5S3
Molecular Weight566.50 g/mol
Exact Mass565.99
IUPAC NameN-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
SMILESCS(=O)c1ccc(S(=O)CC(=O)Nc2ccccc2SC(F)(F)C(F)(F)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13F7N2O5S3/c1-34(31)10-6-7-14(12(8-10)27(29)30)35(32)9-15(28)26-11-4-2-3-5-13(11)33-18(24,25)16(19,20)17(21,22)23/h2-8H,9H2,1H3,(H,26,28)
InChIKeyZCDHVPBBTCSECV-UHFFFAOYSA-N
XLogP4.96
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide
CID 21209936
2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid
CID 11915942
methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate
CID 3422014
N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide
CID 21209883
N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
CID 21206371
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(S)-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinyl]acetamide
CID 40807329
2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 21206312
N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide
CID 21209944
2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
CID 11863376
2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid
CID 11915938
2-tert-butylsulfanyl-N-[2-(trifluoromethylsulfanyl)phenyl]acetamide
CID 78878752

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide?
The IUPAC name of N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide (CID 21206347) is N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide.
What is the SMILES notation for N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide?
The canonical SMILES for N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide is CS(=O)c1ccc(S(=O)CC(=O)Nc2ccccc2SC(F)(F)C(F)(F)C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide?
The InChIKey is ZCDHVPBBTCSECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F7N2O5S3/c1-34(31)10-6-7-14(12(8-10)27(29)30)35(32)9-15(28)26-11-4-2-3-5-13(11)33-18(24,25)16(19,20)17(21,22)23/h2-8H,9H2,1H3,(H,26,28).
What are the key properties of N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide?
N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide has a molecular weight of 566.50 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide is sourced from PubChem (CID 21206347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).