1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine

C21H26ClFN2O2S — CID 3766519

IUPAC1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine
SMILESCC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C21H26ClFN2O2S/c1-21(2,3)17-6-4-16(5-7-17)15-24-10-12-25(13-11-24)28(26,27)20-9-8-18(23)14-19(20)22/h4-9,14H,10-13,15H2,1-3H3
InChIKeyAZLCCANTWILZAZ-UHFFFAOYSA-N
MW424.97 g/mol
LogP4.28
Rot. Bonds4

About 1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine

1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine (PubChem CID 3766519) has the molecular formula C21H26ClFN2O2S and a molecular weight of 424.97 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine
PubChem CID3766519
Molecular FormulaC21H26ClFN2O2S
Molecular Weight424.97 g/mol
Exact Mass424.14
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine
SMILESCC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)cc1
InChIInChI=1S/C21H26ClFN2O2S/c1-21(2,3)17-6-4-16(5-7-17)15-24-10-12-25(13-11-24)28(26,27)20-9-8-18(23)14-19(20)22/h4-9,14H,10-13,15H2,1-3H3
InChIKeyAZLCCANTWILZAZ-UHFFFAOYSA-N
XLogP4.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-fluorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 46556545
1-benzyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 19682650
1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 17349682
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 3548702
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 110709179
1-(2-bromo-4-fluorophenyl)sulfonyl-4-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 52697129
1-[(2-chloro-4-fluorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 38748587
1-(5-fluoro-2-methylphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 3754471
1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8771280
1-(2,5-difluorophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 17461113
1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine (CID 3766519) is 1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine is CC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine?
The InChIKey is AZLCCANTWILZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O2S/c1-21(2,3)17-6-4-16(5-7-17)15-24-10-12-25(13-11-24)28(26,27)20-9-8-18(23)14-19(20)22/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine?
1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine has a molecular weight of 424.97 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 3766519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).