1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole

C18H18ClFN4O2S — CID 1469696

IUPAC1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole
SMILESCc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C18H18ClFN4O2S/c1-12-2-5-18-17(10-12)21-22-24(18)13-6-8-23(9-7-13)27(25,26)14-3-4-15(19)16(20)11-14/h2-5,10-11,13H,6-9H2,1H3
InChIKeyCAHGQRRABMQBJV-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.56
Rot. Bonds3

About 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole

1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole (PubChem CID 1469696) has the molecular formula C18H18ClFN4O2S and a molecular weight of 408.89 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole.

Molecular Properties

Compound Name1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole
PubChem CID1469696
Molecular FormulaC18H18ClFN4O2S
Molecular Weight408.89 g/mol
Exact Mass408.08
IUPAC Name1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole
SMILESCc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C18H18ClFN4O2S/c1-12-2-5-18-17(10-12)21-22-24(18)13-6-8-23(9-7-13)27(25,26)14-3-4-15(19)16(20)11-14/h2-5,10-11,13H,6-9H2,1H3
InChIKeyCAHGQRRABMQBJV-UHFFFAOYSA-N
XLogP3.56
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole?
The IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole (CID 1469696) is 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole.
What is the SMILES notation for 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole?
The canonical SMILES for 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole is Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole?
The InChIKey is CAHGQRRABMQBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O2S/c1-12-2-5-18-17(10-12)21-22-24(18)13-6-8-23(9-7-13)27(25,26)14-3-4-15(19)16(20)11-14/h2-5,10-11,13H,6-9H2,1H3.
What are the key properties of 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole?
1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole has a molecular weight of 408.89 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-fluorophenyl)sulfonylpiperidin-4-yl]-5-methylbenzotriazole is sourced from PubChem (CID 1469696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).