3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

C25H33N3O4S — CID 92888076

About 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 92888076) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
• PubChem CID: 92888076
• Molecular Formula: C25H33N3O4S
• Molecular Weight: 471.62 g/mol
• Exact Mass: 471.22
• IUPAC Name: 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC[C@@H](CN3CCCC3)C2)cc1C
• InChI: InChI=1S/C25H33N3O4S/c1-18-7-9-22(14-19(18)2)33(31,32)26-23-15-21(25(29)30)8-10-24(23)28-13-5-6-20(17-28)16-27-11-3-4-12-27/h7-10,14-15,20,26H,3-6,11-13,16-17H2,1-2H3,(H,29,30)/t20-/m0/s1
• InChIKey: ZLHFOUONGUILHC-FQEVSTJZSA-N
• XLogP: 4.11
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 92888076) is 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

What is the SMILES notation for 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCC[C@@H](CN3CCCC3)C2)cc1C.

What is the InChIKey of 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The InChIKey is ZLHFOUONGUILHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-18-7-9-22(14-19(18)2)33(31,32)26-23-15-21(25(29)30)8-10-24(23)28-13-5-6-20(17-28)16-27-11-3-4-12-27/h7-10,14-15,20,26H,3-6,11-13,16-17H2,1-2H3,(H,29,30)/t20-/m0/s1.

What are the key properties of 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 471.62 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 92888076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).