3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid

C16H20N4O4S — CID 46989749

IUPAC3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(C2CCN(S(=O)(=O)c3ccccc3)CC2)nn1
InChIInChI=1S/C16H20N4O4S/c21-16(22)7-6-13-12-20(18-17-13)14-8-10-19(11-9-14)25(23,24)15-4-2-1-3-5-15/h1-5,12,14H,6-11H2,(H,21,22)
InChIKeyYKYACAPLKBFRNT-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.32
Rot. Bonds6

About 3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid

3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid (PubChem CID 46989749) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid
PubChem CID46989749
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(C2CCN(S(=O)(=O)c3ccccc3)CC2)nn1
InChIInChI=1S/C16H20N4O4S/c21-16(22)7-6-13-12-20(18-17-13)14-8-10-19(11-9-14)25(23,24)15-4-2-1-3-5-15/h1-5,12,14H,6-11H2,(H,21,22)
InChIKeyYKYACAPLKBFRNT-UHFFFAOYSA-N
XLogP1.32
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(2-hydroxycyclohexyl)triazol-4-yl]propanoic acid
CID 107460597
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
3-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)triazol-4-yl]propanoic acid
CID 107460768
N-[1-(benzenesulfonyl)piperidin-4-yl]butanamide
CID 61073647
3-(benzenesulfonyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149932
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine
CID 110930257
methyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate
CID 51107428
3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid
CID 61226806
1-(benzenesulfonyl)piperidin-4-amine;hydrochloride
CID 53433554
[1-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]triazol-4-yl]methanol
CID 31191778
2-[1-(benzenesulfonyl)piperidin-4-yl]-5-cyclopropyl-1,3,4-thiadiazole
CID 30864238

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid (CID 46989749) is 3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(C2CCN(S(=O)(=O)c3ccccc3)CC2)nn1.
What is the InChIKey of 3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid?
The InChIKey is YKYACAPLKBFRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c21-16(22)7-6-13-12-20(18-17-13)14-8-10-19(11-9-14)25(23,24)15-4-2-1-3-5-15/h1-5,12,14H,6-11H2,(H,21,22).
What are the key properties of 3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid?
3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid has a molecular weight of 364.43 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 46989749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).