2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide

C21H26FN3O3S — CID 31054392

IUPAC2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O3S/c22-18-7-5-17(6-8-18)15-24-21(26)16-23-19-9-11-20(12-10-19)29(27,28)25-13-3-1-2-4-14-25/h5-12,23H,1-4,13-16H2,(H,24,26)
InChIKeyCXJNCJUUWADOMV-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.12
Rot. Bonds7

About 2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide

2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 31054392) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID31054392
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O3S/c22-18-7-5-17(6-8-18)15-24-21(26)16-23-19-9-11-20(12-10-19)29(27,28)25-13-3-1-2-4-14-25/h5-12,23H,1-4,13-16H2,(H,24,26)
InChIKeyCXJNCJUUWADOMV-UHFFFAOYSA-N
XLogP3.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
2-(4-fluoroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824126
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
CID 28554565
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(3,5-difluorophenyl)acetamide
CID 42067264
N-[2-oxo-2-[(4-piperidin-1-ylsulfonylphenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 55634285
N-(3,4-difluorophenyl)-2-(4-piperidin-1-ylsulfonylanilino)acetamide
CID 9083905
2-(4-hydroxyphenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 78806095
N-(2-chloro-4-fluorophenyl)-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083656
N-(2-fluorophenyl)-2-(4-piperidin-1-ylsulfonylanilino)acetamide
CID 9083962
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide
CID 31054307
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874524
2,2-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 51198880

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide (CID 31054392) is 2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is CXJNCJUUWADOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c22-18-7-5-17(6-8-18)15-24-21(26)16-23-19-9-11-20(12-10-19)29(27,28)25-13-3-1-2-4-14-25/h5-12,23H,1-4,13-16H2,(H,24,26).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide?
2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 419.52 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 31054392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).