3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid

C27H24N4O5S — CID 123420452

IUPAC3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C27H24N4O5S/c32-26(31-16-14-30(15-17-31)23-7-1-5-21(18-23)27(33)34)20-9-11-22(12-10-20)29-37(35,36)24-8-2-4-19-6-3-13-28-25(19)24/h1-13,18,29H,14-17H2,(H,33,34)
InChIKeyUPZNQWLKAMXOLD-UHFFFAOYSA-N
MW516.58 g/mol
LogP3.70
Rot. Bonds6

About 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid

3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid (PubChem CID 123420452) has the molecular formula C27H24N4O5S and a molecular weight of 516.58 g/mol. Its IUPAC name is 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid
PubChem CID123420452
Molecular FormulaC27H24N4O5S
Molecular Weight516.58 g/mol
Exact Mass516.15
IUPAC Name3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C27H24N4O5S/c32-26(31-16-14-30(15-17-31)23-7-1-5-21(18-23)27(33)34)20-9-11-22(12-10-20)29-37(35,36)24-8-2-4-19-6-3-13-28-25(19)24/h1-13,18,29H,14-17H2,(H,33,34)
InChIKeyUPZNQWLKAMXOLD-UHFFFAOYSA-N
XLogP3.70
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Mitapivat
CID 59634741
2-[(8-Quinolinylsulfonyl)amino]benzoic acid
CID 781543
N-(2-hydroxyphenyl)-4-[(8-quinolinylsulfonyl)amino]benzamide
CID 5045370
N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
CID 57383377
N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 78210266
4-(Quinoline-8-sulfonamido)benzoic acid
CID 776645
3-(Quinolin-8-ylsulfonylamino)benzoic acid
CID 699753
N-[4-(1-piperidinylcarbonyl)phenyl]-8-quinolinesulfonamide
CID 1295703
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
CID 2946654
Ethyl 3-[(1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)amino]benzoate
CID 5307116
7-({4-[Benzyl(methyl)carbamoyl]piperidin-1-YL}sulfonyl)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 16010349
2-Methyl-7-({4-[(1-phenylethyl)carbamoyl]piperidin-1-YL}sulfonyl)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 20877664

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid (CID 123420452) is 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid is O=C(O)c1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1.
What is the InChIKey of 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid?
The InChIKey is UPZNQWLKAMXOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5S/c32-26(31-16-14-30(15-17-31)23-7-1-5-21(18-23)27(33)34)20-9-11-22(12-10-20)29-37(35,36)24-8-2-4-19-6-3-13-28-25(19)24/h1-13,18,29H,14-17H2,(H,33,34).
What are the key properties of 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid?
3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid has a molecular weight of 516.58 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 123420452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).