2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid

C26H24ClFN2O5S — CID 24877344

IUPAC2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)c1cc(Cl)ccc1CO2
InChIInChI=1S/C26H24ClFN2O5S/c27-19-3-2-18-16-35-24-8-1-17(14-25(31)32)13-23(24)26(22(18)15-19)29-9-11-30(12-10-29)36(33,34)21-6-4-20(28)5-7-21/h1-8,13,15,26H,9-12,14,16H2,(H,31,32)
InChIKeyCNBYJBSHSSFXQB-UHFFFAOYSA-N
MW531.01 g/mol
LogP4.09
Rot. Bonds5

About 2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid

2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid (PubChem CID 24877344) has the molecular formula C26H24ClFN2O5S and a molecular weight of 531.01 g/mol. Its IUPAC name is 2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid
PubChem CID24877344
Molecular FormulaC26H24ClFN2O5S
Molecular Weight531.01 g/mol
Exact Mass530.11
IUPAC Name2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)c1cc(Cl)ccc1CO2
InChIInChI=1S/C26H24ClFN2O5S/c27-19-3-2-18-16-35-24-8-1-17(14-25(31)32)13-23(24)26(22(18)15-19)29-9-11-30(12-10-29)36(33,34)21-6-4-20(28)5-7-21/h1-8,13,15,26H,9-12,14,16H2,(H,31,32)
InChIKeyCNBYJBSHSSFXQB-UHFFFAOYSA-N
XLogP4.09
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.01
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid?
The IUPAC name of 2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid (CID 24877344) is 2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid.
What is the SMILES notation for 2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid?
The canonical SMILES for 2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid is O=C(O)Cc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)c1cc(Cl)ccc1CO2.
What is the InChIKey of 2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid?
The InChIKey is CNBYJBSHSSFXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O5S/c27-19-3-2-18-16-35-24-8-1-17(14-25(31)32)13-23(24)26(22(18)15-19)29-9-11-30(12-10-29)36(33,34)21-6-4-20(28)5-7-21/h1-8,13,15,26H,9-12,14,16H2,(H,31,32).
What are the key properties of 2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid?
2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid has a molecular weight of 531.01 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-chloro-11-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid is sourced from PubChem (CID 24877344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).