4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide

C16H17F3N4O4S — CID 4049893

IUPAC4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(C(F)(F)F)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H17F3N4O4S/c17-16(18,19)14-21-22-15(27-14)20-13(24)11-5-7-12(8-6-11)28(25,26)23-9-3-1-2-4-10-23/h5-8H,1-4,9-10H2,(H,20,22,24)
InChIKeyTUXITMLHUUFFNV-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.91
Rot. Bonds4

About 4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide

4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 4049893) has the molecular formula C16H17F3N4O4S and a molecular weight of 418.40 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID4049893
Molecular FormulaC16H17F3N4O4S
Molecular Weight418.40 g/mol
Exact Mass418.09
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(C(F)(F)F)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H17F3N4O4S/c17-16(18,19)14-21-22-15(27-14)20-13(24)11-5-7-12(8-6-11)28(25,26)23-9-3-1-2-4-10-23/h5-8H,1-4,9-10H2,(H,20,22,24)
InChIKeyTUXITMLHUUFFNV-UHFFFAOYSA-N
XLogP2.91
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methylpiperidin-1-yl)sulfonyl-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 3291723
N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 2051270
4-(azepan-1-ylsulfonyl)-N-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)benzamide
CID 4574435
N-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 2051233
N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 43976412
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43973728
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43973184
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43976686
4-piperidin-1-ylsulfonyl-N-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)benzamide
CID 4072968
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 43973998

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 4049893) is 4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide is O=C(Nc1nnc(C(F)(F)F)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is TUXITMLHUUFFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4S/c17-16(18,19)14-21-22-15(27-14)20-13(24)11-5-7-12(8-6-11)28(25,26)23-9-3-1-2-4-10-23/h5-8H,1-4,9-10H2,(H,20,22,24).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 418.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 4049893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).