4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid

C19H20N4O4S — CID 1469740

IUPAC4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H20N4O4S/c1-13-2-7-18-17(12-13)20-21-23(18)15-8-10-22(11-9-15)28(26,27)16-5-3-14(4-6-16)19(24)25/h2-7,12,15H,8-11H2,1H3,(H,24,25)
InChIKeyHAJSESFJLZBYFC-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.46
Rot. Bonds4

About 4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid

4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 1469740) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID1469740
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H20N4O4S/c1-13-2-7-18-17(12-13)20-21-23(18)15-8-10-22(11-9-15)28(26,27)16-5-3-14(4-6-16)19(24)25/h2-7,12,15H,8-11H2,1H3,(H,24,25)
InChIKeyHAJSESFJLZBYFC-UHFFFAOYSA-N
XLogP2.46
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid (CID 1469740) is 4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid is Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is HAJSESFJLZBYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-13-2-7-18-17(12-13)20-21-23(18)15-8-10-22(11-9-15)28(26,27)16-5-3-14(4-6-16)19(24)25/h2-7,12,15H,8-11H2,1H3,(H,24,25).
What are the key properties of 4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid?
4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 400.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 1469740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).