3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid

C26H29N3O5S — CID 46291928

IUPAC3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
SMILESCOc1ccccc1N1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C26H29N3O5S/c1-18-8-11-25(19(2)16-18)35(32,33)27-21-17-20(26(30)31)9-10-22(21)28-12-14-29(15-13-28)23-6-4-5-7-24(23)34-3/h4-11,16-17,27H,12-15H2,1-3H3,(H,30,31)
InChIKeyRVLFKJRZQGSDKT-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.14
Rot. Bonds7

About 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid

3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid (PubChem CID 46291928) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
PubChem CID46291928
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
SMILESCOc1ccccc1N1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C26H29N3O5S/c1-18-8-11-25(19(2)16-18)35(32,33)27-21-17-20(26(30)31)9-10-22(21)28-12-14-29(15-13-28)23-6-4-5-7-24(23)34-3/h4-11,16-17,27H,12-15H2,1-3H3,(H,30,31)
InChIKeyRVLFKJRZQGSDKT-UHFFFAOYSA-N
XLogP4.14
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291737
3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 46291907
4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46291945
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767031
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46291912
3-[(2-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 50767039
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 46291947
3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054269
2,4-dimethyl-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 46333360
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054110
3-[(5-fluoro-2-piperidin-1-ylphenyl)sulfamoyl]-4-methoxybenzoic acid
CID 73437637
N-(2,3-dimethylphenyl)-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide
CID 2226912

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid (CID 46291928) is 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid is COc1ccccc1N1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(C)cc2C)CC1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid?
The InChIKey is RVLFKJRZQGSDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-18-8-11-25(19(2)16-18)35(32,33)27-21-17-20(26(30)31)9-10-22(21)28-12-14-29(15-13-28)23-6-4-5-7-24(23)34-3/h4-11,16-17,27H,12-15H2,1-3H3,(H,30,31).
What are the key properties of 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid?
3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid has a molecular weight of 495.60 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 46291928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).