2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide

C17H15ClF3N3O6S — CID 1319525

IUPAC2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C17H15ClF3N3O6S/c1-30-15-6-4-11(24(26)27)8-13(15)22-16(25)9-23(31(2,28)29)14-7-10(17(19,20)21)3-5-12(14)18/h3-8H,9H2,1-2H3,(H,22,25)
InChIKeyAJXCLLCKSBLHFQ-UHFFFAOYSA-N
MW481.84 g/mol
LogP3.68
Rot. Bonds7

About 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide

2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide (PubChem CID 1319525) has the molecular formula C17H15ClF3N3O6S and a molecular weight of 481.84 g/mol. Its IUPAC name is 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide
PubChem CID1319525
Molecular FormulaC17H15ClF3N3O6S
Molecular Weight481.84 g/mol
Exact Mass481.03
IUPAC Name2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C17H15ClF3N3O6S/c1-30-15-6-4-11(24(26)27)8-13(15)22-16(25)9-23(31(2,28)29)14-7-10(17(19,20)21)3-5-12(14)18/h3-8H,9H2,1-2H3,(H,22,25)
InChIKeyAJXCLLCKSBLHFQ-UHFFFAOYSA-N
XLogP3.68
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.84
LogP ≤ 53.68
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'}

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Related Compounds

2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 1319518
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126131361
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 43896296
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(3,5-dimethylphenyl)acetamide
CID 22193721
2-chloro-N-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 26951385
N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 21372296
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 45375202
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 30225307
dimethyl 2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126414254
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126147020
N-(3-bromophenyl)-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 1320398
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 5025306

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide (CID 1319525) is 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide?
The InChIKey is AJXCLLCKSBLHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O6S/c1-30-15-6-4-11(24(26)27)8-13(15)22-16(25)9-23(31(2,28)29)14-7-10(17(19,20)21)3-5-12(14)18/h3-8H,9H2,1-2H3,(H,22,25).
What are the key properties of 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide?
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide has a molecular weight of 481.84 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 1319525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).