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

C20H24N2O4S — CID 46292342

IUPAC3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(C)CC2)cc1
InChIInChI=1S/C20H24N2O4S/c1-14-3-6-17(7-4-14)27(25,26)21-18-13-16(20(23)24)5-8-19(18)22-11-9-15(2)10-12-22/h3-8,13,15,21H,9-12H2,1-2H3,(H,23,24)
InChIKeyCZOIFMXGGROIAL-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.73
Rot. Bonds5

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

3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid (PubChem CID 46292342) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
PubChem CID46292342
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(C)CC2)cc1
InChIInChI=1S/C20H24N2O4S/c1-14-3-6-17(7-4-14)27(25,26)21-18-13-16(20(23)24)5-8-19(18)22-11-9-15(2)10-12-22/h3-8,13,15,21H,9-12H2,1-2H3,(H,23,24)
InChIKeyCZOIFMXGGROIAL-UHFFFAOYSA-N
XLogP3.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,5-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766822
3-[(3,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 50766874
3-[(4-methylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767022
4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 50766889
4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058991
N-cyclooctyl-3-[(4-methylphenyl)sulfonylamino]-4-pyrrolidin-1-ylbenzamide
CID 20968018
4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46291720
N-(2-methylcyclohexyl)-3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-ylbenzamide
CID 4101718
3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292347
3-[(4-methylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46291882
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767031
3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054200

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid (CID 46292342) is 3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC(C)CC2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid?
The InChIKey is CZOIFMXGGROIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-14-3-6-17(7-4-14)27(25,26)21-18-13-16(20(23)24)5-8-19(18)22-11-9-15(2)10-12-22/h3-8,13,15,21H,9-12H2,1-2H3,(H,23,24).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid?
3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid has a molecular weight of 388.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 46292342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).