1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine

C19H21ClFNO4S — CID 171913218

IUPAC1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N3CCCC(OC)C3)c(Cl)c2)c(F)c1
InChIInChI=1S/C19H21ClFNO4S/c1-25-14-6-7-16(18(21)11-14)13-5-8-19(17(20)10-13)27(23,24)22-9-3-4-15(12-22)26-2/h5-8,10-11,15H,3-4,9,12H2,1-2H3
InChIKeyQMMLZJGTGUVRLJ-UHFFFAOYSA-N
MW413.90 g/mol
LogP3.95
Rot. Bonds5

About 1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine

1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine (PubChem CID 171913218) has the molecular formula C19H21ClFNO4S and a molecular weight of 413.90 g/mol. Its IUPAC name is 1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine.

Molecular Properties

Compound Name1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine
PubChem CID171913218
Molecular FormulaC19H21ClFNO4S
Molecular Weight413.90 g/mol
Exact Mass413.09
IUPAC Name1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N3CCCC(OC)C3)c(Cl)c2)c(F)c1
InChIInChI=1S/C19H21ClFNO4S/c1-25-14-6-7-16(18(21)11-14)13-5-8-19(17(20)10-13)27(23,24)22-9-3-4-15(12-22)26-2/h5-8,10-11,15H,3-4,9,12H2,1-2H3
InChIKeyQMMLZJGTGUVRLJ-UHFFFAOYSA-N
XLogP3.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-fluoro-4-methoxyphenyl)-3-methylphenyl]sulfonyl-3-methoxypiperidine
CID 163318377
1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine
CID 102969102
5-methoxy-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
CID 103530263
[4-chloro-3-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanol
CID 102970851
2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955323
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564
(3R)-1-(2,4-dichlorophenyl)sulfonyl-3-methylpiperidine
CID 27210471
[3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonyl-4-methylphenyl]methanamine
CID 102971771
1-(2-bromo-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 120706073
1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine
CID 131915808
2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955319
[2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine
CID 102971844

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine?
The IUPAC name of 1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine (CID 171913218) is 1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine.
What is the SMILES notation for 1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine?
The canonical SMILES for 1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine is COc1ccc(-c2ccc(S(=O)(=O)N3CCCC(OC)C3)c(Cl)c2)c(F)c1.
What is the InChIKey of 1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine?
The InChIKey is QMMLZJGTGUVRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO4S/c1-25-14-6-7-16(18(21)11-14)13-5-8-19(17(20)10-13)27(23,24)22-9-3-4-15(12-22)26-2/h5-8,10-11,15H,3-4,9,12H2,1-2H3.
What are the key properties of 1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine?
1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine has a molecular weight of 413.90 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine is sourced from PubChem (CID 171913218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).