2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide

C17H17F3N4O4S — CID 69183481

IUPAC2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide
SMILESCS(=O)(=O)N(CC(N)=O)N(Cc1ccc(C(F)(F)F)nc1)C(=O)c1ccccc1
InChIInChI=1S/C17H17F3N4O4S/c1-29(27,28)24(11-15(21)25)23(16(26)13-5-3-2-4-6-13)10-12-7-8-14(22-9-12)17(18,19)20/h2-9H,10-11H2,1H3,(H2,21,25)
InChIKeyRGXHKTWPKYFKSL-UHFFFAOYSA-N
MW430.41 g/mol
LogP1.40
Rot. Bonds7

About 2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide

2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide (PubChem CID 69183481) has the molecular formula C17H17F3N4O4S and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide.

Molecular Properties

Compound Name2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide
PubChem CID69183481
Molecular FormulaC17H17F3N4O4S
Molecular Weight430.41 g/mol
Exact Mass430.09
IUPAC Name2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide
SMILESCS(=O)(=O)N(CC(N)=O)N(Cc1ccc(C(F)(F)F)nc1)C(=O)c1ccccc1
InChIInChI=1S/C17H17F3N4O4S/c1-29(27,28)24(11-15(21)25)23(16(26)13-5-3-2-4-6-13)10-12-7-8-14(22-9-12)17(18,19)20/h2-9H,10-11H2,1H3,(H2,21,25)
InChIKeyRGXHKTWPKYFKSL-UHFFFAOYSA-N
XLogP1.40
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 51695709
5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine
CID 90993979
2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride
CID 137361047
4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515248
2,2,2-trifluoro-N-[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]acetamide
CID 162545733
2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 162738078
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 16660626
4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515239
N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 87725947
4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515245
4-[benzoyl-[(2,3-dichlorophenyl)methyl]amino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 69181074
N-[(6-chloro-3-pyridinyl)methyl]-N',N'-dimethyl-2-(trifluoromethyl)benzohydrazide
CID 126485566

Frequently Asked Questions

What is the IUPAC name of 2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide?
The IUPAC name of 2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide (CID 69183481) is 2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide.
What is the SMILES notation for 2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide?
The canonical SMILES for 2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide is CS(=O)(=O)N(CC(N)=O)N(Cc1ccc(C(F)(F)F)nc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide?
The InChIKey is RGXHKTWPKYFKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4S/c1-29(27,28)24(11-15(21)25)23(16(26)13-5-3-2-4-6-13)10-12-7-8-14(22-9-12)17(18,19)20/h2-9H,10-11H2,1H3,(H2,21,25).
What are the key properties of 2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide?
2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide has a molecular weight of 430.41 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzoyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-methylsulfonylamino]acetamide is sourced from PubChem (CID 69183481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).