2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate

C22H22FN3O6S — CID 56929489

IUPAC2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate
SMILESCc1c(CC(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O6S/c1-15-17(14-22(27)24-11-12-32-26(28)29)13-21(25(15)19-7-5-18(23)6-8-19)16-3-9-20(10-4-16)33(2,30)31/h3-10,13H,11-12,14H2,1-2H3,(H,24,27)
InChIKeyIVQJGLCSKNJIAD-UHFFFAOYSA-N
MW475.50 g/mol
LogP2.86
Rot. Bonds9

About 2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate

2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate (PubChem CID 56929489) has the molecular formula C22H22FN3O6S and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate.

Molecular Properties

Compound Name2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate
PubChem CID56929489
Molecular FormulaC22H22FN3O6S
Molecular Weight475.50 g/mol
Exact Mass475.12
IUPAC Name2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate
SMILESCc1c(CC(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O6S/c1-15-17(14-22(27)24-11-12-32-26(28)29)13-21(25(15)19-7-5-18(23)6-8-19)16-3-9-20(10-4-16)33(2,30)31/h3-10,13H,11-12,14H2,1-2H3,(H,24,27)
InChIKeyIVQJGLCSKNJIAD-UHFFFAOYSA-N
XLogP2.86
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate?
The IUPAC name of 2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate (CID 56929489) is 2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate.
What is the SMILES notation for 2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate?
The canonical SMILES for 2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate is Cc1c(CC(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate?
The InChIKey is IVQJGLCSKNJIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O6S/c1-15-17(14-22(27)24-11-12-32-26(28)29)13-21(25(15)19-7-5-18(23)6-8-19)16-3-9-20(10-4-16)33(2,30)31/h3-10,13H,11-12,14H2,1-2H3,(H,24,27).
What are the key properties of 2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate?
2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate has a molecular weight of 475.50 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate is sourced from PubChem (CID 56929489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).