1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone

C19H19FN4O3S — CID 653575

IUPAC1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)c1
InChIInChI=1S/C19H19FN4O3S/c1-13(25)14-3-2-4-17(11-14)28(26,27)23-9-7-16(8-10-23)24-19-6-5-15(20)12-18(19)21-22-24/h2-6,11-12,16H,7-10H2,1H3
InChIKeyHHCCCVQYTPLAMH-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.80
Rot. Bonds4

About 1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone

1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 653575) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID653575
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC Name1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)c1
InChIInChI=1S/C19H19FN4O3S/c1-13(25)14-3-2-4-17(11-14)28(26,27)23-9-7-16(8-10-23)24-19-6-5-15(20)12-18(19)21-22-24/h2-6,11-12,16H,7-10H2,1H3
InChIKeyHHCCCVQYTPLAMH-UHFFFAOYSA-N
XLogP2.80
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone (CID 653575) is 1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)c1.
What is the InChIKey of 1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is HHCCCVQYTPLAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-13(25)14-3-2-4-17(11-14)28(26,27)23-9-7-16(8-10-23)24-19-6-5-15(20)12-18(19)21-22-24/h2-6,11-12,16H,7-10H2,1H3.
What are the key properties of 1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone?
1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 402.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 653575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).