3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid

C24H24N2O4S — CID 2554341

IUPAC3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C24H24N2O4S/c27-24(28)21-12-7-13-22(18-21)31(29,30)26-16-14-25(15-17-26)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,23H,14-17H2,(H,27,28)
InChIKeyWOTABKUHXWRDPO-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.48
Rot. Bonds6

About 3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid

3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 2554341) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID2554341
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C24H24N2O4S/c27-24(28)21-12-7-13-22(18-21)31(29,30)26-16-14-25(15-17-26)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,23H,14-17H2,(H,27,28)
InChIKeyWOTABKUHXWRDPO-UHFFFAOYSA-N
XLogP3.48
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid (CID 2554341) is 3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is WOTABKUHXWRDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c27-24(28)21-12-7-13-22(18-21)31(29,30)26-16-14-25(15-17-26)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,23H,14-17H2,(H,27,28).
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid?
3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 436.53 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 2554341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).