2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide

C22H18F3IN2O3S — CID 126135839

IUPAC2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide
SMILESCc1cc(I)ccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18F3IN2O3S/c1-15-12-17(26)10-11-20(15)27-21(29)14-28(32(30,31)19-8-3-2-4-9-19)18-7-5-6-16(13-18)22(23,24)25/h2-13H,14H2,1H3,(H,27,29)
InChIKeyGKLSUEGVVSUUGL-UHFFFAOYSA-N
MW574.36 g/mol
LogP5.45
Rot. Bonds6

About 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide (PubChem CID 126135839) has the molecular formula C22H18F3IN2O3S and a molecular weight of 574.36 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide
PubChem CID126135839
Molecular FormulaC22H18F3IN2O3S
Molecular Weight574.36 g/mol
Exact Mass574.00
IUPAC Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide
SMILESCc1cc(I)ccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18F3IN2O3S/c1-15-12-17(26)10-11-20(15)27-21(29)14-28(32(30,31)19-8-3-2-4-9-19)18-7-5-6-16(13-18)22(23,24)25/h2-13H,14H2,1H3,(H,27,29)
InChIKeyGKLSUEGVVSUUGL-UHFFFAOYSA-N
XLogP5.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.36
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methylphenyl)acetamide
CID 30169726
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(2-methylsulfanylphenyl)acetamide
CID 126268693
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-chloro-4-methylphenyl)acetamide
CID 1337269
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43881113
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126149658
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43880830
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1210649
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3,4-dimethoxyphenyl)acetamide
CID 1099952
N-(4-iodo-2-methylphenyl)-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 126415460
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(4-chloro-2-methylphenyl)acetamide
CID 51343792
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94862279
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,4-dimethylphenyl)acetamide
CID 4319266

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide (CID 126135839) is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide is Cc1cc(I)ccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide?
The InChIKey is GKLSUEGVVSUUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3IN2O3S/c1-15-12-17(26)10-11-20(15)27-21(29)14-28(32(30,31)19-8-3-2-4-9-19)18-7-5-6-16(13-18)22(23,24)25/h2-13H,14H2,1H3,(H,27,29).
What are the key properties of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide?
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide has a molecular weight of 574.36 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(4-iodo-2-methylphenyl)acetamide is sourced from PubChem (CID 126135839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).