4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid

C25H33N3O4S — CID 46291824

IUPAC4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(C3CCCCC3)CC2)cc1C
InChIInChI=1S/C25H33N3O4S/c1-18-8-10-22(16-19(18)2)33(31,32)26-23-17-20(25(29)30)9-11-24(23)28-14-12-27(13-15-28)21-6-4-3-5-7-21/h8-11,16-17,21,26H,3-7,12-15H2,1-2H3,(H,29,30)
InChIKeyNAVPPJFZCNJIMD-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.26
Rot. Bonds6

About 4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid

4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid (PubChem CID 46291824) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid
PubChem CID46291824
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(C3CCCCC3)CC2)cc1C
InChIInChI=1S/C25H33N3O4S/c1-18-8-10-22(16-19(18)2)33(31,32)26-23-17-20(25(29)30)9-11-24(23)28-14-12-27(13-15-28)21-6-4-3-5-7-21/h8-11,16-17,21,26H,3-7,12-15H2,1-2H3,(H,29,30)
InChIKeyNAVPPJFZCNJIMD-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

Analyze 4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid with MolForge

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Related Compounds

3-[(3,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766874
4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291817
2-(4-cyclohexylpiperazin-1-yl)-5-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 50766012
3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767022
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767031
3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888076
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054090
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767050
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767042
3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292342
5-[(3,4-dimethylphenyl)sulfonylamino]-2-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50766785
N-cyclooctyl-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide
CID 20968018

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid (CID 46291824) is 4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(C3CCCCC3)CC2)cc1C.
What is the InChIKey of 4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid?
The InChIKey is NAVPPJFZCNJIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-18-8-10-22(16-19(18)2)33(31,32)26-23-17-20(25(29)30)9-11-24(23)28-14-12-27(13-15-28)21-6-4-3-5-7-21/h8-11,16-17,21,26H,3-7,12-15H2,1-2H3,(H,29,30).
What are the key properties of 4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid?
4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]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 4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46291824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).