3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid

C24H31N3O4S — CID 50767022

IUPAC3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C24H31N3O4S/c1-18-5-8-21(9-6-18)32(30,31)25-22-17-19(24(28)29)7-10-23(22)27-15-11-20(12-16-27)26-13-3-2-4-14-26/h5-10,17,20,25H,2-4,11-16H2,1H3,(H,28,29)
InChIKeyPRDDDQGGYOXXNE-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.95
Rot. Bonds6

About 3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid

3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid (PubChem CID 50767022) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
PubChem CID50767022
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C24H31N3O4S/c1-18-5-8-21(9-6-18)32(30,31)25-22-17-19(24(28)29)7-10-23(22)27-15-11-20(12-16-27)26-13-3-2-4-14-26/h5-10,17,20,25H,2-4,11-16H2,1H3,(H,28,29)
InChIKeyPRDDDQGGYOXXNE-UHFFFAOYSA-N
XLogP3.95
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767031
3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292342
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767042
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767050
4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291824
N-cyclooctyl-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide
CID 20968018
4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291817
3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766822
N-(2-methylcyclohexyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide
CID 4101718
3-[(3,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766874
4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46291720
4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid
CID 83281371

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid (CID 50767022) is 3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCCC3)CC2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The InChIKey is PRDDDQGGYOXXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-18-5-8-21(9-6-18)32(30,31)25-22-17-19(24(28)29)7-10-23(22)27-15-11-20(12-16-27)26-13-3-2-4-14-26/h5-10,17,20,25H,2-4,11-16H2,1H3,(H,28,29).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid has a molecular weight of 457.60 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 50767022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).