4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

C23H26FN5O5S — CID 25255273

IUPAC4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCC1CCCCN1c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1NS(=O)(=O)N(C)C
InChIInChI=1S/C23H26FN5O5S/c1-14-6-4-5-11-29(14)20-10-8-16(13-19(20)27-35(32,33)28(2)3)22-25-21(26-34-22)15-7-9-17(23(30)31)18(24)12-15/h7-10,12-14,27H,4-6,11H2,1-3H3,(H,30,31)
InChIKeyOQGUYEVHZLBBDO-UHFFFAOYSA-N
MW503.56 g/mol
LogP3.84
Rot. Bonds7

About 4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (PubChem CID 25255273) has the molecular formula C23H26FN5O5S and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
PubChem CID25255273
Molecular FormulaC23H26FN5O5S
Molecular Weight503.56 g/mol
Exact Mass503.16
IUPAC Name4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCC1CCCCN1c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1NS(=O)(=O)N(C)C
InChIInChI=1S/C23H26FN5O5S/c1-14-6-4-5-11-29(14)20-10-8-16(13-19(20)27-35(32,33)28(2)3)22-25-21(26-34-22)15-7-9-17(23(30)31)18(24)12-15/h7-10,12-14,27H,4-6,11H2,1-3H3,(H,30,31)
InChIKeyOQGUYEVHZLBBDO-UHFFFAOYSA-N
XLogP3.84
TPSA128.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 58055741
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CID 16016237
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CID 16016241
CID 16016241
CID 16016252
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CID 16016293
CID 16016293
CID 16016297
CID 16016297
CID 16016299
CID 16016299
CID 16016318
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CID 16016320
CID 16016320
CID 46220482
CID 46220482

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (CID 25255273) is 4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is CC1CCCCN1c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1NS(=O)(=O)N(C)C.
What is the InChIKey of 4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is OQGUYEVHZLBBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O5S/c1-14-6-4-5-11-29(14)20-10-8-16(13-19(20)27-35(32,33)28(2)3)22-25-21(26-34-22)15-7-9-17(23(30)31)18(24)12-15/h7-10,12-14,27H,4-6,11H2,1-3H3,(H,30,31).
What are the key properties of 4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 503.56 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(dimethylsulfamoylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 25255273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).