2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

C26H28FN3O4S2 — CID 122622656

IUPAC2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H28FN3O4S2/c27-22-8-6-21(7-9-22)19-29-13-15-30(16-14-29)36(33,34)28-25-11-10-23(18-24(25)26(31)32)35-17-12-20-4-2-1-3-5-20/h1-11,18,28H,12-17,19H2,(H,31,32)
InChIKeyWLQPDKMUGJLFLQ-UHFFFAOYSA-N
MW529.66 g/mol
LogP4.33
Rot. Bonds10

About 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid (PubChem CID 122622656) has the molecular formula C26H28FN3O4S2 and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
PubChem CID122622656
Molecular FormulaC26H28FN3O4S2
Molecular Weight529.66 g/mol
Exact Mass529.15
IUPAC Name2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H28FN3O4S2/c27-22-8-6-21(7-9-22)19-29-13-15-30(16-14-29)36(33,34)28-25-11-10-23(18-24(25)26(31)32)35-17-12-20-4-2-1-3-5-20/h1-11,18,28H,12-17,19H2,(H,31,32)
InChIKeyWLQPDKMUGJLFLQ-UHFFFAOYSA-N
XLogP4.33
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid with MolForge

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Related Compounds

5-[(2-Phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid
CID 122622827
2-({[4-(4-Tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid
CID 122633925
2-[({4-[(4-Tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
CID 145994390
2-[(4-Benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
CID 122623413
5-(2-Phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 155522698
2-[[4-(4-Tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid
CID 155523696
2-[[4-(4-Tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
CID 155542793
5-(2-Phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid
CID 122622713
2-(Benzenesulfonamido)-5-benzylsulfanylbenzoic acid
CID 122622799
2-(Benzenesulfonamido)-5-(2-phenylethylsulfanyl)benzoic acid
CID 122622800
2-Benzamido-5-(2-phenylethylsulfanyl)benzoic acid
CID 122623425
5-(3-Anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid
CID 122633937

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid (CID 122622656) is 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid is O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The InChIKey is WLQPDKMUGJLFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S2/c27-22-8-6-21(7-9-22)19-29-13-15-30(16-14-29)36(33,34)28-25-11-10-23(18-24(25)26(31)32)35-17-12-20-4-2-1-3-5-20/h1-11,18,28H,12-17,19H2,(H,31,32).
What are the key properties of 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid has a molecular weight of 529.66 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid is sourced from PubChem (CID 122622656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).