3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide

C19H20N6O4S — CID 122515768

IUPAC3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide
SMILESCOc1nc(N2CCC(Nc3cccc(S(N)(=O)=O)c3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C19H20N6O4S/c1-29-18-15(12-10-21-22-11-12)5-6-17(24-18)25-8-7-16(19(25)26)23-13-3-2-4-14(9-13)30(20,27)28/h2-6,9-11,16,23H,7-8H2,1H3,(H,21,22)(H2,20,27,28)
InChIKeyVXTKNDKXKOXFLE-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.35
Rot. Bonds6

About 3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide

3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide (PubChem CID 122515768) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide
PubChem CID122515768
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide
SMILESCOc1nc(N2CCC(Nc3cccc(S(N)(=O)=O)c3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C19H20N6O4S/c1-29-18-15(12-10-21-22-11-12)5-6-17(24-18)25-8-7-16(19(25)26)23-13-3-2-4-14(9-13)30(20,27)28/h2-6,9-11,16,23H,7-8H2,1H3,(H,21,22)(H2,20,27,28)
InChIKeyVXTKNDKXKOXFLE-UHFFFAOYSA-N
XLogP1.35
TPSA143.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide (CID 122515768) is 3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide is COc1nc(N2CCC(Nc3cccc(S(N)(=O)=O)c3)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide?
The InChIKey is VXTKNDKXKOXFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S/c1-29-18-15(12-10-21-22-11-12)5-6-17(24-18)25-8-7-16(19(25)26)23-13-3-2-4-14(9-13)30(20,27)28/h2-6,9-11,16,23H,7-8H2,1H3,(H,21,22)(H2,20,27,28).
What are the key properties of 3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide?
3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide has a molecular weight of 428.47 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 122515768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).