N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide

C16H12ClF3N2O8S3 — CID 21209944

IUPACN-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide
SMILESCS(=O)c1ccc(S(=O)(=O)CC(=O)Nc2cc(S(=O)(=O)C(F)(F)F)ccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClF3N2O8S3/c1-31(26)9-2-5-14(13(6-9)22(24)25)32(27,28)8-15(23)21-12-7-10(3-4-11(12)17)33(29,30)16(18,19)20/h2-7H,8H2,1H3,(H,21,23)
InChIKeyGRAZZXVZIJXGCM-UHFFFAOYSA-N
MW548.93 g/mol
LogP2.69
Rot. Bonds7

About N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide

N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide (PubChem CID 21209944) has the molecular formula C16H12ClF3N2O8S3 and a molecular weight of 548.93 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide
PubChem CID21209944
Molecular FormulaC16H12ClF3N2O8S3
Molecular Weight548.93 g/mol
Exact Mass547.94
IUPAC NameN-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide
SMILESCS(=O)c1ccc(S(=O)(=O)CC(=O)Nc2cc(S(=O)(=O)C(F)(F)F)ccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClF3N2O8S3/c1-31(26)9-2-5-14(13(6-9)22(24)25)32(27,28)8-15(23)21-12-7-10(3-4-11(12)17)33(29,30)16(18,19)20/h2-7H,8H2,1H3,(H,21,23)
InChIKeyGRAZZXVZIJXGCM-UHFFFAOYSA-N
XLogP2.69
TPSA157.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.93
LogP ≤ 52.69
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide
CID 21209936
N-(2,4-difluorophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetamide
CID 2798298
N-(2,6-dichlorophenyl)-2-[N-methyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]acetamide
CID 26454011
2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608491
N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
CID 21206347
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
N-(5-acetamido-2-chlorophenyl)-4-(trifluoromethylsulfonyl)benzamide
CID 55916990
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 4810421
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
N-(2-chloro-5-methylsulfonylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115950284
1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene
CID 3496072

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide (CID 21209944) is N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide is CS(=O)c1ccc(S(=O)(=O)CC(=O)Nc2cc(S(=O)(=O)C(F)(F)F)ccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide?
The InChIKey is GRAZZXVZIJXGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O8S3/c1-31(26)9-2-5-14(13(6-9)22(24)25)32(27,28)8-15(23)21-12-7-10(3-4-11(12)17)33(29,30)16(18,19)20/h2-7H,8H2,1H3,(H,21,23).
What are the key properties of N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide?
N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide has a molecular weight of 548.93 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide is sourced from PubChem (CID 21209944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).