4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid

C19H15Cl3N2O5S — CID 67203207

IUPAC4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4cccc(Cl)c4Cl)CC3)ccc2o1
InChIInChI=1S/C19H15Cl3N2O5S/c20-12-2-1-3-16(18(12)22)30(27,28)24-8-6-23(7-9-24)13-4-5-14-11(17(13)21)10-15(29-14)19(25)26/h1-5,10H,6-9H2,(H,25,26)
InChIKeyQPLITVXTFDDNSF-UHFFFAOYSA-N
MW489.76 g/mol
LogP4.60
Rot. Bonds4

About 4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid

4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid (PubChem CID 67203207) has the molecular formula C19H15Cl3N2O5S and a molecular weight of 489.76 g/mol. Its IUPAC name is 4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid
PubChem CID67203207
Molecular FormulaC19H15Cl3N2O5S
Molecular Weight489.76 g/mol
Exact Mass487.98
IUPAC Name4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4cccc(Cl)c4Cl)CC3)ccc2o1
InChIInChI=1S/C19H15Cl3N2O5S/c20-12-2-1-3-16(18(12)22)30(27,28)24-8-6-23(7-9-24)13-4-5-14-11(17(13)21)10-15(29-14)19(25)26/h1-5,10H,6-9H2,(H,25,26)
InChIKeyQPLITVXTFDDNSF-UHFFFAOYSA-N
XLogP4.60
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.76
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid
CID 67202583
2-[4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one
CID 27563251
4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid
CID 67199150
4-bromo-5-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid;4-bromo-5-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid
CID 158536179
4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid
CID 142786054
1-benzyl-4-(2,3-dichlorophenyl)sulfonylpiperazine;hydrochloride
CID 2729556
1-(2,3-dichlorophenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine
CID 6736955
1-(2,3-dichlorophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 27305897
4-chloro-5-methyl-1-benzofuran-2-carboxylic acid
CID 130064961
ethyl 4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947781
3-amino-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678970
1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596925

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid (CID 67203207) is 4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4cccc(Cl)c4Cl)CC3)ccc2o1.
What is the InChIKey of 4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid?
The InChIKey is QPLITVXTFDDNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N2O5S/c20-12-2-1-3-16(18(12)22)30(27,28)24-8-6-23(7-9-24)13-4-5-14-11(17(13)21)10-15(29-14)19(25)26/h1-5,10H,6-9H2,(H,25,26).
What are the key properties of 4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid?
4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid has a molecular weight of 489.76 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 67203207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).