(2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone

C21H26FN3O3S — CID 52818634

IUPAC(2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccnc(F)c3)CC2)c(C)c1C
InChIInChI=1S/C21H26FN3O3S/c1-13-14(2)16(4)20(17(5)15(13)3)29(27,28)25-10-8-24(9-11-25)21(26)18-6-7-23-19(22)12-18/h6-7,12H,8-11H2,1-5H3
InChIKeyQFTDHCITUIRMPS-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.91
Rot. Bonds3

About (2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone

(2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 52818634) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is (2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID52818634
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name(2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccnc(F)c3)CC2)c(C)c1C
InChIInChI=1S/C21H26FN3O3S/c1-13-14(2)16(4)20(17(5)15(13)3)29(27,28)25-10-8-24(9-11-25)21(26)18-6-7-23-19(22)12-18/h6-7,12H,8-11H2,1-5H3
InChIKeyQFTDHCITUIRMPS-UHFFFAOYSA-N
XLogP2.91
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

(2-chloro-4-pyridinyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 32695876
pyridin-3-yl-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496594
(4-methylphenyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674216
(3,4-diethoxyphenyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674291
4-(2-fluoropyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 64680303
[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 30749625
(3,4-dimethylpyrrolidin-1-yl)-(2-fluoro-4-pyridinyl)methanone
CID 79036479
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46482939
1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 24616425
(2-chloro-4-pyridinyl)-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38120168
1-(2-fluoropyridine-4-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 61292738
(3-ethylpyrrolidin-1-yl)-(2-fluoro-4-pyridinyl)methanone
CID 115686935

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 52818634) is (2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccnc(F)c3)CC2)c(C)c1C.
What is the InChIKey of (2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is QFTDHCITUIRMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-13-14(2)16(4)20(17(5)15(13)3)29(27,28)25-10-8-24(9-11-25)21(26)18-6-7-23-19(22)12-18/h6-7,12H,8-11H2,1-5H3.
What are the key properties of (2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone?
(2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 419.52 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-pyridinyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 52818634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).