1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine

C20H27FN2O2S — CID 156697223

IUPAC1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine
SMILESCC1=CCC(C(C)(C)c2ccc(F)cc2)(S(=O)(=O)N2CCNCC2)C=C1
InChIInChI=1S/C20H27FN2O2S/c1-16-8-10-20(11-9-16,26(24,25)23-14-12-22-13-15-23)19(2,3)17-4-6-18(21)7-5-17/h4-10,22H,11-15H2,1-3H3
InChIKeyUJQNDOIFWOCAAE-UHFFFAOYSA-N
MW378.51 g/mol
LogP2.98
Rot. Bonds4

About 1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine

1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine (PubChem CID 156697223) has the molecular formula C20H27FN2O2S and a molecular weight of 378.51 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine
PubChem CID156697223
Molecular FormulaC20H27FN2O2S
Molecular Weight378.51 g/mol
Exact Mass378.18
IUPAC Name1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine
SMILESCC1=CCC(C(C)(C)c2ccc(F)cc2)(S(=O)(=O)N2CCNCC2)C=C1
InChIInChI=1S/C20H27FN2O2S/c1-16-8-10-20(11-9-16,26(24,25)23-14-12-22-13-15-23)19(2,3)17-4-6-18(21)7-5-17/h4-10,22H,11-15H2,1-3H3
InChIKeyUJQNDOIFWOCAAE-UHFFFAOYSA-N
XLogP2.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine (CID 156697223) is 1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine is CC1=CCC(C(C)(C)c2ccc(F)cc2)(S(=O)(=O)N2CCNCC2)C=C1.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine?
The InChIKey is UJQNDOIFWOCAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2S/c1-16-8-10-20(11-9-16,26(24,25)23-14-12-22-13-15-23)19(2,3)17-4-6-18(21)7-5-17/h4-10,22H,11-15H2,1-3H3.
What are the key properties of 1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine?
1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine has a molecular weight of 378.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluorophenyl)propan-2-yl]-4-methylcyclohexa-2,4-dien-1-yl]sulfonylpiperazine is sourced from PubChem (CID 156697223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).