3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid

C20H24N2O6S2 — CID 42913165

IUPAC3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid
SMILESCC1CCCC(C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H24N2O6S2/c1-14-5-3-6-15(2)22(14)30(27,28)18-11-9-17(10-12-18)21-29(25,26)19-8-4-7-16(13-19)20(23)24/h4,7-15,21H,3,5-6H2,1-2H3,(H,23,24)
InChIKeyQFVNNPVHGJTWQG-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.14
Rot. Bonds6

About 3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid

3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid (PubChem CID 42913165) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid
PubChem CID42913165
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC Name3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid
SMILESCC1CCCC(C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H24N2O6S2/c1-14-5-3-6-15(2)22(14)30(27,28)18-11-9-17(10-12-18)21-29(25,26)19-8-4-7-16(13-19)20(23)24/h4,7-15,21H,3,5-6H2,1-2H3,(H,23,24)
InChIKeyQFVNNPVHGJTWQG-UHFFFAOYSA-N
XLogP3.14
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 2836734
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
2,4,5-trichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 19684524
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
N-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanesulfonamide
CID 27519574
4-cyano-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 42998815
2,5-dichloro-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 19684508
3-(3-methylpiperidine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 109065600
3-[(3-iodophenyl)sulfamoyl]benzoic acid
CID 25335262
[3-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-morpholin-4-ylmethanone
CID 110677156

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid (CID 42913165) is 3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid is CC1CCCC(C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid?
The InChIKey is QFVNNPVHGJTWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c1-14-5-3-6-15(2)22(14)30(27,28)18-11-9-17(10-12-18)21-29(25,26)19-8-4-7-16(13-19)20(23)24/h4,7-15,21H,3,5-6H2,1-2H3,(H,23,24).
What are the key properties of 3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid?
3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid has a molecular weight of 452.55 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 42913165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).