3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

C22H26FN5O4S — CID 70029156

IUPAC3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESCCCCC(CCCS(=O)(=O)c1ccc(F)cc1)c1[nH]ccc1CC(=O)C(=O)c1nn[nH]n1
InChIInChI=1S/C22H26FN5O4S/c1-2-3-5-15(6-4-13-33(31,32)18-9-7-17(23)8-10-18)20-16(11-12-24-20)14-19(29)21(30)22-25-27-28-26-22/h7-12,15,24H,2-6,13-14H2,1H3,(H,25,26,27,28)
InChIKeyOYSVYDXONCZCSI-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.19
Rot. Bonds13

About 3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 70029156) has the molecular formula C22H26FN5O4S and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID70029156
Molecular FormulaC22H26FN5O4S
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC Name3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESCCCCC(CCCS(=O)(=O)c1ccc(F)cc1)c1[nH]ccc1CC(=O)C(=O)c1nn[nH]n1
InChIInChI=1S/C22H26FN5O4S/c1-2-3-5-15(6-4-13-33(31,32)18-9-7-17(23)8-10-18)20-16(11-12-24-20)14-19(29)21(30)22-25-27-28-26-22/h7-12,15,24H,2-6,13-14H2,1H3,(H,25,26,27,28)
InChIKeyOYSVYDXONCZCSI-UHFFFAOYSA-N
XLogP3.19
TPSA138.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69137863
3-[4-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69137975
3-[3-[1-(2-fluorophenyl)nonan-5-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138139
3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138432
3-[3-(4-fluorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138785
3-[2-[8-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138804
3-[2-[9-(4-fluorophenyl)nonan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138893
3-[3-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138894
3-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138906
3-[5-(4-fluorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138978
3-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139239
3-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139441

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 70029156) is 3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is CCCCC(CCCS(=O)(=O)c1ccc(F)cc1)c1[nH]ccc1CC(=O)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is OYSVYDXONCZCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4S/c1-2-3-5-15(6-4-13-33(31,32)18-9-7-17(23)8-10-18)20-16(11-12-24-20)14-19(29)21(30)22-25-27-28-26-22/h7-12,15,24H,2-6,13-14H2,1H3,(H,25,26,27,28).
What are the key properties of 3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 475.55 g/mol, XLogP of 3.19, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4-fluorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 70029156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).