4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine

C18H20ClFN2O3S — CID 110602947

IUPAC4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C)C(c3ccc(F)cc3)C2)cc1Cl
InChIInChI=1S/C18H20ClFN2O3S/c1-21-9-10-22(12-17(21)13-3-5-14(20)6-4-13)26(23,24)15-7-8-18(25-2)16(19)11-15/h3-8,11,17H,9-10,12H2,1-2H3
InChIKeyZEGMDIHNBXVLED-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.17
Rot. Bonds4

About 4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine

4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine (PubChem CID 110602947) has the molecular formula C18H20ClFN2O3S and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine
PubChem CID110602947
Molecular FormulaC18H20ClFN2O3S
Molecular Weight398.89 g/mol
Exact Mass398.09
IUPAC Name4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C)C(c3ccc(F)cc3)C2)cc1Cl
InChIInChI=1S/C18H20ClFN2O3S/c1-21-9-10-22(12-17(21)13-3-5-14(20)6-4-13)26(23,24)15-7-8-18(25-2)16(19)11-15/h3-8,11,17H,9-10,12H2,1-2H3
InChIKeyZEGMDIHNBXVLED-UHFFFAOYSA-N
XLogP3.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1-methylpiperazine
CID 110418700
(2S)-4-(benzenesulfonyl)-2-(4-fluorophenyl)-1-methylpiperazine
CID 94915318
4-(4-fluorophenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 53189132
(2R)-4-(4-fluorophenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 129418750
(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-2-(4-methoxyphenyl)-1-methylpiperazine
CID 98750168
4-(2-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine
CID 110418724
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(4-fluoro-2-methoxyphenyl)piperazine
CID 86959908
5-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 110602954
2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867911
(2S)-4-(4-methoxyphenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 94915313
2-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)-1-methylpiperazine
CID 110617346
(2S)-2-(4-methoxyphenyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 95110006

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine (CID 110602947) is 4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine is COc1ccc(S(=O)(=O)N2CCN(C)C(c3ccc(F)cc3)C2)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine?
The InChIKey is ZEGMDIHNBXVLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S/c1-21-9-10-22(12-17(21)13-3-5-14(20)6-4-13)26(23,24)15-7-8-18(25-2)16(19)11-15/h3-8,11,17H,9-10,12H2,1-2H3.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine?
4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine has a molecular weight of 398.89 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)-1-methylpiperazine is sourced from PubChem (CID 110602947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).