1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine

C18H22FN3O3S — CID 172882574

IUPAC1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cccc(F)n3)C(C)C2)cc1C
InChIInChI=1S/C18H22FN3O3S/c1-13-11-15(7-8-16(13)25-3)26(23,24)21-9-10-22(14(2)12-21)18-6-4-5-17(19)20-18/h4-8,11,14H,9-10,12H2,1-3H3
InChIKeyRJAYLNVQQJAVMZ-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.44
Rot. Bonds4

About 1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine

1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine (PubChem CID 172882574) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine.

Molecular Properties

Compound Name1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine
PubChem CID172882574
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cccc(F)n3)C(C)C2)cc1C
InChIInChI=1S/C18H22FN3O3S/c1-13-11-15(7-8-16(13)25-3)26(23,24)21-9-10-22(14(2)12-21)18-6-4-5-17(19)20-18/h4-8,11,14H,9-10,12H2,1-3H3
InChIKeyRJAYLNVQQJAVMZ-UHFFFAOYSA-N
XLogP2.44
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-fluoro-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 172882537
1,4-bis[(4-methoxy-3-methylphenyl)sulfonyl]-2-methylpiperazine
CID 4598462
(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962752
1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-amine
CID 28804121
4-(3,4-dimethylphenyl)sulfonyl-2-methyl-1-(4-methylphenyl)piperazine
CID 19682975
1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane
CID 90608635
(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-amine
CID 93217040
1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 113074863
N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide
CID 98374220
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylpiperazine
CID 110707659

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine?
The IUPAC name of 1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine (CID 172882574) is 1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine.
What is the SMILES notation for 1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine?
The canonical SMILES for 1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine is COc1ccc(S(=O)(=O)N2CCN(c3cccc(F)n3)C(C)C2)cc1C.
What is the InChIKey of 1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine?
The InChIKey is RJAYLNVQQJAVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-13-11-15(7-8-16(13)25-3)26(23,24)21-9-10-22(14(2)12-21)18-6-4-5-17(19)20-18/h4-8,11,14H,9-10,12H2,1-3H3.
What are the key properties of 1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine?
1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine has a molecular weight of 379.46 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2-pyridinyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylpiperazine is sourced from PubChem (CID 172882574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).