2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide

C21H25F3N2O6S — CID 30257511

IUPAC2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H25F3N2O6S/c1-30-11-5-10-25-20(27)14-26(16-7-4-6-15(12-16)21(22,23)24)33(28,29)17-8-9-18(31-2)19(13-17)32-3/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,25,27)
InChIKeyIASCRHZWIFGRGH-UHFFFAOYSA-N
MW490.50 g/mol
LogP3.07
Rot. Bonds11

About 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide

2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide (PubChem CID 30257511) has the molecular formula C21H25F3N2O6S and a molecular weight of 490.50 g/mol. Its IUPAC name is 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide
PubChem CID30257511
Molecular FormulaC21H25F3N2O6S
Molecular Weight490.50 g/mol
Exact Mass490.14
IUPAC Name2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H25F3N2O6S/c1-30-11-5-10-25-20(27)14-26(16-7-4-6-15(12-16)21(22,23)24)33(28,29)17-8-9-18(31-2)19(13-17)32-3/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,25,27)
InChIKeyIASCRHZWIFGRGH-UHFFFAOYSA-N
XLogP3.07
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 43900735
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide
CID 2889686
N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43901074
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(4-ethoxyphenyl)propyl]acetamide
CID 43901277
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43901241
N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 43900138
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43899593
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 30256407
N-(3-acetylphenyl)-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43899989
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43900412
N-(3-hydroxypropyl)-2-[N-(2-methoxy-5-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 3957853
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-(3,4-dimethoxyphenyl)acetamide
CID 1099952

Frequently Asked Questions

What is the IUPAC name of 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide (CID 30257511) is 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide?
The InChIKey is IASCRHZWIFGRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O6S/c1-30-11-5-10-25-20(27)14-26(16-7-4-6-15(12-16)21(22,23)24)33(28,29)17-8-9-18(31-2)19(13-17)32-3/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,25,27).
What are the key properties of 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide?
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide has a molecular weight of 490.50 g/mol, XLogP of 3.07, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 30257511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).