2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

C26H29N3O4S2 — CID 122623413

IUPAC2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N3O4S2/c30-26(31)24-19-23(34-18-13-21-7-3-1-4-8-21)11-12-25(24)27-35(32,33)29-16-14-28(15-17-29)20-22-9-5-2-6-10-22/h1-12,19,27H,13-18,20H2,(H,30,31)
InChIKeyRPJSATAUMOQNSS-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.19
Rot. Bonds10

About 2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid (PubChem CID 122623413) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
PubChem CID122623413
Molecular FormulaC26H29N3O4S2
Molecular Weight511.67 g/mol
Exact Mass511.16
IUPAC Name2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N3O4S2/c30-26(31)24-19-23(34-18-13-21-7-3-1-4-8-21)11-12-25(24)27-35(32,33)29-16-14-28(15-17-29)20-22-9-5-2-6-10-22/h1-12,19,27H,13-18,20H2,(H,30,31)
InChIKeyRPJSATAUMOQNSS-UHFFFAOYSA-N
XLogP4.19
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid (CID 122623413) is 2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid is O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The InChIKey is RPJSATAUMOQNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c30-26(31)24-19-23(34-18-13-21-7-3-1-4-8-21)11-12-25(24)27-35(32,33)29-16-14-28(15-17-29)20-22-9-5-2-6-10-22/h1-12,19,27H,13-18,20H2,(H,30,31).
What are the key properties of 2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid has a molecular weight of 511.67 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid is sourced from PubChem (CID 122623413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).