1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine

C21H20ClFN2O2S — CID 22208128

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H20ClFN2O2S/c22-20-13-16(5-8-21(20)23)15-24-9-11-25(12-10-24)28(26,27)19-7-6-17-3-1-2-4-18(17)14-19/h1-8,13-14H,9-12,15H2
InChIKeyWASKTTZQBGCQGS-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.14
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine

1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine (PubChem CID 22208128) has the molecular formula C21H20ClFN2O2S and a molecular weight of 418.92 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
PubChem CID22208128
Molecular FormulaC21H20ClFN2O2S
Molecular Weight418.92 g/mol
Exact Mass418.09
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H20ClFN2O2S/c22-20-13-16(5-8-21(20)23)15-24-9-11-25(12-10-24)28(26,27)19-7-6-17-3-1-2-4-18(17)14-19/h1-8,13-14H,9-12,15H2
InChIKeyWASKTTZQBGCQGS-UHFFFAOYSA-N
XLogP4.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 2902367
1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 22208104
1-(3-fluorophenyl)sulfonyl-4-(naphthalen-2-ylmethyl)piperazine
CID 6734618
1-[(2,6-dichlorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1282318
1-naphthalen-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 17023784
1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22208119
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1150416
3-[4-[[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]phenyl]-5-methyl-1,2,4-oxadiazole
CID 18382106
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 78795718
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine (CID 22208128) is 1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine is O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine?
The InChIKey is WASKTTZQBGCQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O2S/c22-20-13-16(5-8-21(20)23)15-24-9-11-25(12-10-24)28(26,27)19-7-6-17-3-1-2-4-18(17)14-19/h1-8,13-14H,9-12,15H2.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine?
1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine has a molecular weight of 418.92 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine is sourced from PubChem (CID 22208128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).