2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid

C20H21N3O6S — CID 1169091

IUPAC2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid
SMILESO=C(NNC(=O)c1ccccc1C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H21N3O6S/c24-18(21-22-19(25)16-6-2-3-7-17(16)20(26)27)14-8-10-15(11-9-14)30(28,29)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-13H2,(H,21,24)(H,22,25)(H,26,27)
InChIKeyHZUKKBNKWMOBQG-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.63
Rot. Bonds5

About 2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid

2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid (PubChem CID 1169091) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid
PubChem CID1169091
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid
SMILESO=C(NNC(=O)c1ccccc1C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H21N3O6S/c24-18(21-22-19(25)16-6-2-3-7-17(16)20(26)27)14-8-10-15(11-9-14)30(28,29)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-13H2,(H,21,24)(H,22,25)(H,26,27)
InChIKeyHZUKKBNKWMOBQG-UHFFFAOYSA-N
XLogP1.63
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid (CID 1169091) is 2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid is O=C(NNC(=O)c1ccccc1C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid?
The InChIKey is HZUKKBNKWMOBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c24-18(21-22-19(25)16-6-2-3-7-17(16)20(26)27)14-8-10-15(11-9-14)30(28,29)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-13H2,(H,21,24)(H,22,25)(H,26,27).
What are the key properties of 2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid?
2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid has a molecular weight of 431.47 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-piperidin-1-ylsulfonylbenzoyl)amino]carbamoyl]benzoic acid is sourced from PubChem (CID 1169091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).