1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide

C21H23N3O4S — CID 67611632

IUPAC1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide
SMILESCc1cc(CC(CO)(c2cccnc2)S(N)(=O)=O)n(C)c1C(=O)c1ccccc1
InChIInChI=1S/C21H23N3O4S/c1-15-11-18(24(2)19(15)20(26)16-7-4-3-5-8-16)12-21(14-25,29(22,27)28)17-9-6-10-23-13-17/h3-11,13,25H,12,14H2,1-2H3,(H2,22,27,28)
InChIKeyLQAUGNWLWDTSGK-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.68
Rot. Bonds7

About 1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide

1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide (PubChem CID 67611632) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide.

Molecular Properties

Compound Name1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide
PubChem CID67611632
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide
SMILESCc1cc(CC(CO)(c2cccnc2)S(N)(=O)=O)n(C)c1C(=O)c1ccccc1
InChIInChI=1S/C21H23N3O4S/c1-15-11-18(24(2)19(15)20(26)16-7-4-3-5-8-16)12-21(14-25,29(22,27)28)17-9-6-10-23-13-17/h3-11,13,25H,12,14H2,1-2H3,(H2,22,27,28)
InChIKeyLQAUGNWLWDTSGK-UHFFFAOYSA-N
XLogP1.68
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide?
The IUPAC name of 1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide (CID 67611632) is 1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide.
What is the SMILES notation for 1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide?
The canonical SMILES for 1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide is Cc1cc(CC(CO)(c2cccnc2)S(N)(=O)=O)n(C)c1C(=O)c1ccccc1.
What is the InChIKey of 1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide?
The InChIKey is LQAUGNWLWDTSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15-11-18(24(2)19(15)20(26)16-7-4-3-5-8-16)12-21(14-25,29(22,27)28)17-9-6-10-23-13-17/h3-11,13,25H,12,14H2,1-2H3,(H2,22,27,28).
What are the key properties of 1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide?
1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide has a molecular weight of 413.50 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-3-hydroxy-2-pyridin-3-ylpropane-2-sulfonamide is sourced from PubChem (CID 67611632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).