2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline

C21H22FN3O2S — CID 110420550

IUPAC2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline
SMILESCc1cc(S(=O)(=O)N2CCN(c3nc4ccccc4cc3C)CC2)ccc1F
InChIInChI=1S/C21H22FN3O2S/c1-15-14-18(7-8-19(15)22)28(26,27)25-11-9-24(10-12-25)21-16(2)13-17-5-3-4-6-20(17)23-21/h3-8,13-14H,9-12H2,1-2H3
InChIKeyKDBCVEHOKJQGRS-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.50
Rot. Bonds3

About 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline

2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline (PubChem CID 110420550) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline
PubChem CID110420550
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline
SMILESCc1cc(S(=O)(=O)N2CCN(c3nc4ccccc4cc3C)CC2)ccc1F
InChIInChI=1S/C21H22FN3O2S/c1-15-14-18(7-8-19(15)22)28(26,27)25-11-9-24(10-12-25)21-16(2)13-17-5-3-4-6-20(17)23-21/h3-8,13-14H,9-12H2,1-2H3
InChIKeyKDBCVEHOKJQGRS-UHFFFAOYSA-N
XLogP3.50
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methylquinoline
CID 110645042
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
1-(4-chlorophenyl)-4-(4-fluoro-3-methylphenyl)sulfonylpiperazine
CID 113076680
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylquinoxaline
CID 31007687
3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyridazine
CID 42110748
1-[4-(3-methylquinolin-2-yl)piperazin-1-yl]ethanone
CID 110644990
1-(4-fluoro-3-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100695438
1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 112501974
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-methylquinoxaline
CID 31014988
1-(4-fluoro-3-methylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 110868573
methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818499
3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
CID 113073853

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline (CID 110420550) is 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline is Cc1cc(S(=O)(=O)N2CCN(c3nc4ccccc4cc3C)CC2)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline?
The InChIKey is KDBCVEHOKJQGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-15-14-18(7-8-19(15)22)28(26,27)25-11-9-24(10-12-25)21-16(2)13-17-5-3-4-6-20(17)23-21/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline?
2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline has a molecular weight of 399.49 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-3-methylquinoline is sourced from PubChem (CID 110420550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).