N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide

C19H27F3N2O6S — CID 43037505

IUPACN-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide
SMILESCOCCOCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F
InChIInChI=1S/C19H27F3N2O6S/c1-28-10-11-29-13-18(25)23-16-12-15(6-7-17(16)30-14-19(20,21)22)31(26,27)24-8-4-2-3-5-9-24/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,23,25)
InChIKeyGYBTXIFNVIUQLL-UHFFFAOYSA-N
MW468.49 g/mol
LogP2.79
Rot. Bonds10

About N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide

N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide (PubChem CID 43037505) has the molecular formula C19H27F3N2O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide
PubChem CID43037505
Molecular FormulaC19H27F3N2O6S
Molecular Weight468.49 g/mol
Exact Mass468.15
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide
SMILESCOCCOCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F
InChIInChI=1S/C19H27F3N2O6S/c1-28-10-11-29-13-18(25)23-16-12-15(6-7-17(16)30-14-19(20,21)22)31(26,27)24-8-4-2-3-5-9-24/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,23,25)
InChIKeyGYBTXIFNVIUQLL-UHFFFAOYSA-N
XLogP2.79
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.79
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

4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 4800649
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetamide
CID 43030392
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide
CID 3305353
3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 25498374
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758065
2-ethoxy-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 4880424
7-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 28539636
2-(2-fluorophenoxy)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 7733293
2-(2-methoxyphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92673181
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717539
5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 3688661
[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate
CID 9015169

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide (CID 43037505) is N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide is COCCOCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide?
The InChIKey is GYBTXIFNVIUQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O6S/c1-28-10-11-29-13-18(25)23-16-12-15(6-7-17(16)30-14-19(20,21)22)31(26,27)24-8-4-2-3-5-9-24/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,23,25).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide?
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide has a molecular weight of 468.49 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide is sourced from PubChem (CID 43037505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).