5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

C24H31N3O5S — CID 92887967

About 5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 92887967) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
• PubChem CID: 92887967
• Molecular Formula: C24H31N3O5S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.20
• IUPAC Name: 5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc(N3CCC[C@H](CN4CCCC4)C3)c(C(=O)O)c2)cc1
• InChI: InChI=1S/C24H31N3O5S/c1-32-20-7-9-21(10-8-20)33(30,31)25-19-6-11-23(22(15-19)24(28)29)27-14-4-5-18(17-27)16-26-12-2-3-13-26/h6-11,15,18,25H,2-5,12-14,16-17H2,1H3,(H,28,29)/t18-/m1/s1
• InChIKey: AAUFPEKMDOIUSK-GOSISDBHSA-N
• XLogP: 3.51
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The IUPAC name of 5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 92887967) is 5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

What is the SMILES notation for 5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The canonical SMILES for 5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is COc1ccc(S(=O)(=O)Nc2ccc(N3CCC[C@H](CN4CCCC4)C3)c(C(=O)O)c2)cc1.

What is the InChIKey of 5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The InChIKey is AAUFPEKMDOIUSK-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-32-20-7-9-21(10-8-20)33(30,31)25-19-6-11-23(22(15-19)24(28)29)27-14-4-5-18(17-27)16-26-12-2-3-13-26/h6-11,15,18,25H,2-5,12-14,16-17H2,1H3,(H,28,29)/t18-/m1/s1.

What are the key properties of 5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 473.60 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 92887967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).