4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid

C22H31N3O3S — CID 18339519

IUPAC4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid
SMILESCCC(CCC(CC(C)c1ccc(S(=O)O)cc1)N1CCCC1=O)n1ccnc1
InChIInChI=1S/C22H31N3O3S/c1-3-19(24-14-12-23-16-24)8-9-20(25-13-4-5-22(25)26)15-17(2)18-6-10-21(11-7-18)29(27)28/h6-7,10-12,14,16-17,19-20H,3-5,8-9,13,15H2,1-2H3,(H,27,28)
InChIKeyQXOMOTFFYIZFNC-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.38
Rot. Bonds10

About 4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid

4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid (PubChem CID 18339519) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid
PubChem CID18339519
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid
SMILESCCC(CCC(CC(C)c1ccc(S(=O)O)cc1)N1CCCC1=O)n1ccnc1
InChIInChI=1S/C22H31N3O3S/c1-3-19(24-14-12-23-16-24)8-9-20(25-13-4-5-22(25)26)15-17(2)18-6-10-21(11-7-18)29(27)28/h6-7,10-12,14,16-17,19-20H,3-5,8-9,13,15H2,1-2H3,(H,27,28)
InChIKeyQXOMOTFFYIZFNC-UHFFFAOYSA-N
XLogP4.38
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid?
The IUPAC name of 4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid (CID 18339519) is 4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid.
What is the SMILES notation for 4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid?
The canonical SMILES for 4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid is CCC(CCC(CC(C)c1ccc(S(=O)O)cc1)N1CCCC1=O)n1ccnc1.
What is the InChIKey of 4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid?
The InChIKey is QXOMOTFFYIZFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-3-19(24-14-12-23-16-24)8-9-20(25-13-4-5-22(25)26)15-17(2)18-6-10-21(11-7-18)29(27)28/h6-7,10-12,14,16-17,19-20H,3-5,8-9,13,15H2,1-2H3,(H,27,28).
What are the key properties of 4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid?
4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid has a molecular weight of 417.58 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-imidazol-1-yl-4-(2-oxopyrrolidin-1-yl)nonan-2-yl]benzenesulfinic acid is sourced from PubChem (CID 18339519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).