2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid

C22H24N4O5S — CID 44605021

IUPAC2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(CCN3CCOCC3)c2)c1
InChIInChI=1S/C22H24N4O5S/c27-22(28)20-6-1-2-7-21(20)24-32(29,30)19-5-3-4-17(14-19)18-15-23-26(16-18)9-8-25-10-12-31-13-11-25/h1-7,14-16,24H,8-13H2,(H,27,28)
InChIKeyMQVAGKUGJBLFDH-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.38
Rot. Bonds8

About 2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid

2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid (PubChem CID 44605021) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
PubChem CID44605021
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(CCN3CCOCC3)c2)c1
InChIInChI=1S/C22H24N4O5S/c27-22(28)20-6-1-2-7-21(20)24-32(29,30)19-5-3-4-17(14-19)18-15-23-26(16-18)9-8-25-10-12-31-13-11-25/h1-7,14-16,24H,8-13H2,(H,27,28)
InChIKeyMQVAGKUGJBLFDH-UHFFFAOYSA-N
XLogP2.38
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid (CID 44605021) is 2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid is O=C(O)c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(CCN3CCOCC3)c2)c1.
What is the InChIKey of 2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is MQVAGKUGJBLFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c27-22(28)20-6-1-2-7-21(20)24-32(29,30)19-5-3-4-17(14-19)18-15-23-26(16-18)9-8-25-10-12-31-13-11-25/h1-7,14-16,24H,8-13H2,(H,27,28).
What are the key properties of 2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid?
2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 456.52 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 44605021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).