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

C22H26ClN5O4S — CID 69140879

IUPAC3-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESCCCCC(CCCS(=O)(=O)c1ccc(Cl)cc1)c1cc[nH]c1CC(=O)C(=O)c1nn[nH]n1
InChIInChI=1S/C22H26ClN5O4S/c1-2-3-5-15(6-4-13-33(31,32)17-9-7-16(23)8-10-17)18-11-12-24-19(18)14-20(29)21(30)22-25-27-28-26-22/h7-12,15,24H,2-6,13-14H2,1H3,(H,25,26,27,28)
InChIKeyDALBVKNIFRYNDU-UHFFFAOYSA-N
MW492.00 g/mol
LogP3.70
Rot. Bonds13

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

3-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69140879) has the molecular formula C22H26ClN5O4S and a molecular weight of 492.00 g/mol. Its IUPAC name is 3-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69140879
Molecular FormulaC22H26ClN5O4S
Molecular Weight492.00 g/mol
Exact Mass491.14
IUPAC Name3-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESCCCCC(CCCS(=O)(=O)c1ccc(Cl)cc1)c1cc[nH]c1CC(=O)C(=O)c1nn[nH]n1
InChIInChI=1S/C22H26ClN5O4S/c1-2-3-5-15(6-4-13-33(31,32)17-9-7-16(23)8-10-17)18-11-12-24-19(18)14-20(29)21(30)22-25-27-28-26-22/h7-12,15,24H,2-6,13-14H2,1H3,(H,25,26,27,28)
InChIKeyDALBVKNIFRYNDU-UHFFFAOYSA-N
XLogP3.70
TPSA138.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69140879) is 3-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is CCCCC(CCCS(=O)(=O)c1ccc(Cl)cc1)c1cc[nH]c1CC(=O)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is DALBVKNIFRYNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4S/c1-2-3-5-15(6-4-13-33(31,32)17-9-7-16(23)8-10-17)18-11-12-24-19(18)14-20(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-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 492.00 g/mol, XLogP of 3.70, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69140879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).