4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid

C23H18N2O4S — CID 71244060

IUPAC4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid
SMILESNC(=O)c1ccccc1COc1cc(-c2ccc(S(=O)O)cc2)cc2ncccc12
InChIInChI=1S/C23H18N2O4S/c24-23(26)19-5-2-1-4-16(19)14-29-22-13-17(12-21-20(22)6-3-11-25-21)15-7-9-18(10-8-15)30(27)28/h1-13H,14H2,(H2,24,26)(H,27,28)
InChIKeyALRNZCKKPGCWCX-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.16
Rot. Bonds6

About 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid

4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid (PubChem CID 71244060) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid
PubChem CID71244060
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid
SMILESNC(=O)c1ccccc1COc1cc(-c2ccc(S(=O)O)cc2)cc2ncccc12
InChIInChI=1S/C23H18N2O4S/c24-23(26)19-5-2-1-4-16(19)14-29-22-13-17(12-21-20(22)6-3-11-25-21)15-7-9-18(10-8-15)30(27)28/h1-13H,14H2,(H2,24,26)(H,27,28)
InChIKeyALRNZCKKPGCWCX-UHFFFAOYSA-N
XLogP4.16
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.16
H-Bond Donors ≤ 52
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-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid?
The IUPAC name of 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid (CID 71244060) is 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid.
What is the SMILES notation for 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid?
The canonical SMILES for 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid is NC(=O)c1ccccc1COc1cc(-c2ccc(S(=O)O)cc2)cc2ncccc12.
What is the InChIKey of 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid?
The InChIKey is ALRNZCKKPGCWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c24-23(26)19-5-2-1-4-16(19)14-29-22-13-17(12-21-20(22)6-3-11-25-21)15-7-9-18(10-8-15)30(27)28/h1-13H,14H2,(H2,24,26)(H,27,28).
What are the key properties of 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid?
4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid has a molecular weight of 418.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid is sourced from PubChem (CID 71244060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).