3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid

C27H37N3O4S — CID 50767042

IUPAC3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C27H37N3O4S/c1-20(2)18-21-6-9-24(10-7-21)35(33,34)28-25-19-22(27(31)32)8-11-26(25)30-16-12-23(13-17-30)29-14-4-3-5-15-29/h6-11,19-20,23,28H,3-5,12-18H2,1-2H3,(H,31,32)
InChIKeyZNKCOHULLYPHCD-UHFFFAOYSA-N
MW499.68 g/mol
LogP4.84
Rot. Bonds8

About 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid

3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid (PubChem CID 50767042) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
PubChem CID50767042
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C27H37N3O4S/c1-20(2)18-21-6-9-24(10-7-21)35(33,34)28-25-19-22(27(31)32)8-11-26(25)30-16-12-23(13-17-30)29-14-4-3-5-15-29/h6-11,19-20,23,28H,3-5,12-18H2,1-2H3,(H,31,32)
InChIKeyZNKCOHULLYPHCD-UHFFFAOYSA-N
XLogP4.84
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 50766889
3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767022
4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46291741
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767050
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767031
4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291817
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054175
4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291824
4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid
CID 83281371
3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292342
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059425
3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid
CID 46291772

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid (CID 50767042) is 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid is CC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCCC3)CC2)cc1.
What is the InChIKey of 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The InChIKey is ZNKCOHULLYPHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-20(2)18-21-6-9-24(10-7-21)35(33,34)28-25-19-22(27(31)32)8-11-26(25)30-16-12-23(13-17-30)29-14-4-3-5-15-29/h6-11,19-20,23,28H,3-5,12-18H2,1-2H3,(H,31,32).
What are the key properties of 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid has a molecular weight of 499.68 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 50767042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).