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

C24H31N3O5S — CID 46291817

IUPAC4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C24H31N3O5S/c1-32-20-8-10-21(11-9-20)33(30,31)25-22-17-18(24(28)29)7-12-23(22)27-15-13-26(14-16-27)19-5-3-2-4-6-19/h7-12,17,19,25H,2-6,13-16H2,1H3,(H,28,29)
InChIKeyYVVZJRFOYPFAHJ-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.65
Rot. Bonds7

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

4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 46291817) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
PubChem CID46291817
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C24H31N3O5S/c1-32-20-8-10-21(11-9-20)33(30,31)25-22-17-18(24(28)29)7-12-23(22)27-15-13-26(14-16-27)19-5-3-2-4-6-19/h7-12,17,19,25H,2-6,13-16H2,1H3,(H,28,29)
InChIKeyYVVZJRFOYPFAHJ-UHFFFAOYSA-N
XLogP3.65
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(4-cyclohexylpiperazin-1-yl)-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291824
4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291791
3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767022
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
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767050
4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46291945
3-[(4-ethoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 50767046
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767031
N-cyclooctyl-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide
CID 20968018
4-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3859030
ethyl 4-[[3-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzoyl]amino]piperidine-1-carboxylate
CID 46372224

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid (CID 46291817) is 4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid is COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(C3CCCCC3)CC2)cc1.
What is the InChIKey of 4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is YVVZJRFOYPFAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-32-20-8-10-21(11-9-20)33(30,31)25-22-17-18(24(28)29)7-12-23(22)27-15-13-26(14-16-27)19-5-3-2-4-6-19/h7-12,17,19,25H,2-6,13-16H2,1H3,(H,28,29).
What are the key properties of 4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 473.60 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46291817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).