5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid

C25H33N3O4S — CID 50766785

IUPAC5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)c(C(=O)O)c2)cc1C
InChIInChI=1S/C25H33N3O4S/c1-18-6-8-22(16-19(18)2)33(31,32)26-20-7-9-24(23(17-20)25(29)30)28-14-10-21(11-15-28)27-12-4-3-5-13-27/h6-9,16-17,21,26H,3-5,10-15H2,1-2H3,(H,29,30)
InChIKeyXTBJYYSFJUAYTN-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.26
Rot. Bonds6

About 5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid

5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid (PubChem CID 50766785) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
PubChem CID50766785
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)c(C(=O)O)c2)cc1C
InChIInChI=1S/C25H33N3O4S/c1-18-6-8-22(16-19(18)2)33(31,32)26-20-7-9-24(23(17-20)25(29)30)28-14-10-21(11-15-28)27-12-4-3-5-13-27/h6-9,16-17,21,26H,3-5,10-15H2,1-2H3,(H,29,30)
InChIKeyXTBJYYSFJUAYTN-UHFFFAOYSA-N
XLogP4.26
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyclohexylpiperazin-1-yl)-5-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 50766012
5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53024764
5-[(3-fluorophenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50766797
2-(4-cyclohexylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50766013
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-(4-cyclohexylpiperazin-1-yl)benzoic acid
CID 50766047
2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 46292221
4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291824
5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 50766555
5-[(3-methylphenyl)sulfonylamino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50766923
3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767022
2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055335

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid (CID 50766785) is 5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)c(C(=O)O)c2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The InChIKey is XTBJYYSFJUAYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-18-6-8-22(16-19(18)2)33(31,32)26-20-7-9-24(23(17-20)25(29)30)28-14-10-21(11-15-28)27-12-4-3-5-13-27/h6-9,16-17,21,26H,3-5,10-15H2,1-2H3,(H,29,30).
What are the key properties of 5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid has a molecular weight of 471.62 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 50766785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).