3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid

C20H22N2O6S — CID 1087761

IUPAC3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid
SMILESCOc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H22N2O6S/c1-28-17-9-8-14(19(23)22-10-3-2-4-11-22)13-18(17)29(26,27)21-16-7-5-6-15(12-16)20(24)25/h5-9,12-13,21H,2-4,10-11H2,1H3,(H,24,25)
InChIKeyCTVIZFMMPPQZAS-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.82
Rot. Bonds6

About 3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid

3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 1087761) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid
PubChem CID1087761
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid
SMILESCOc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H22N2O6S/c1-28-17-9-8-14(19(23)22-10-3-2-4-11-22)13-18(17)29(26,27)21-16-7-5-6-15(12-16)20(24)25/h5-9,12-13,21H,2-4,10-11H2,1H3,(H,24,25)
InChIKeyCTVIZFMMPPQZAS-UHFFFAOYSA-N
XLogP2.82
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid (CID 1087761) is 3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid is COc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is CTVIZFMMPPQZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-28-17-9-8-14(19(23)22-10-3-2-4-11-22)13-18(17)29(26,27)21-16-7-5-6-15(12-16)20(24)25/h5-9,12-13,21H,2-4,10-11H2,1H3,(H,24,25).
What are the key properties of 3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid?
3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 418.47 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-5-(piperidine-1-carbonyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 1087761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).