3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid

C25H26N2O5S — CID 3982835

IUPAC3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H26N2O5S/c1-32-22-13-12-21(25(28)29)18-23(22)33(30,31)27-16-14-26(15-17-27)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,24H,14-17H2,1H3,(H,28,29)
InChIKeyKAOCOWZNDWUOGM-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.49
Rot. Bonds7

About 3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid

3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid (PubChem CID 3982835) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid
PubChem CID3982835
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H26N2O5S/c1-32-22-13-12-21(25(28)29)18-23(22)33(30,31)27-16-14-26(15-17-27)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,24H,14-17H2,1H3,(H,28,29)
InChIKeyKAOCOWZNDWUOGM-UHFFFAOYSA-N
XLogP3.49
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2456144
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CID 8712994
[(1R)-1-phenylethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 8873587
3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid
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1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 107215709
3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 102694638
[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 8799910
1-[(S)-(4-methylphenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 92772886
(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509184
3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883151
1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine
CID 17247748

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid (CID 3982835) is 3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid?
The InChIKey is KAOCOWZNDWUOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-32-22-13-12-21(25(28)29)18-23(22)33(30,31)27-16-14-26(15-17-27)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,24H,14-17H2,1H3,(H,28,29).
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid?
3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid has a molecular weight of 466.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid is sourced from PubChem (CID 3982835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).