1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine

C21H25F3N2O4S — CID 74223233

IUPAC1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine
SMILESCOc1ccc(S(=O)(=O)c2cccc(OC(F)F)c2)cc1N1CCN(CCCF)CC1
InChIInChI=1S/C21H25F3N2O4S/c1-29-20-7-6-18(15-19(20)26-12-10-25(11-13-26)9-3-8-22)31(27,28)17-5-2-4-16(14-17)30-21(23)24/h2,4-7,14-15,21H,3,8-13H2,1H3
InChIKeyAZLLHVHAJUEHRP-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.61
Rot. Bonds9

About 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine

1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine (PubChem CID 74223233) has the molecular formula C21H25F3N2O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine.

Molecular Properties

Compound Name1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine
PubChem CID74223233
Molecular FormulaC21H25F3N2O4S
Molecular Weight458.50 g/mol
Exact Mass458.15
IUPAC Name1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine
SMILESCOc1ccc(S(=O)(=O)c2cccc(OC(F)F)c2)cc1N1CCN(CCCF)CC1
InChIInChI=1S/C21H25F3N2O4S/c1-29-20-7-6-18(15-19(20)26-12-10-25(11-13-26)9-3-8-22)31(27,28)17-5-2-4-16(14-17)30-21(23)24/h2,4-7,14-15,21H,3,8-13H2,1H3
InChIKeyAZLLHVHAJUEHRP-UHFFFAOYSA-N
XLogP3.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-(3-fluoropropoxy)phenyl]-4-methylpiperazine
CID 74223287
N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 66744407
N-(2-chloro-4-methoxy-5-piperazin-1-ylphenyl)-3-(difluoromethoxy)benzenesulfonamide
CID 67135896
1-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-4-ethylpiperazine
CID 46088911
butyl 4-[5-[[2-(difluoromethoxy)phenyl]sulfamoyl]-2-methoxyphenyl]piperazine-1-carboxylate
CID 86675738
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethoxybenzenesulfonamide
CID 42388939
N-[2-(difluoromethoxy)phenyl]-N-ethyl-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 56653784
1-[2-(benzenesulfonyl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 31338508
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46088470
1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene
CID 159310106
1-butyl-4-(3-methoxyphenyl)sulfonylpiperazine
CID 91824001

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine?
The IUPAC name of 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine (CID 74223233) is 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine.
What is the SMILES notation for 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine?
The canonical SMILES for 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine is COc1ccc(S(=O)(=O)c2cccc(OC(F)F)c2)cc1N1CCN(CCCF)CC1.
What is the InChIKey of 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine?
The InChIKey is AZLLHVHAJUEHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4S/c1-29-20-7-6-18(15-19(20)26-12-10-25(11-13-26)9-3-8-22)31(27,28)17-5-2-4-16(14-17)30-21(23)24/h2,4-7,14-15,21H,3,8-13H2,1H3.
What are the key properties of 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine?
1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine has a molecular weight of 458.50 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(difluoromethoxy)phenyl]sulfonyl-2-methoxyphenyl]-4-(3-fluoropropyl)piperazine is sourced from PubChem (CID 74223233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).