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

C23H17N2O4S- — CID 71244059

IUPAC4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinate
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)/p-1
InChIKeyALRNZCKKPGCWCX-UHFFFAOYSA-M
MW417.47 g/mol
LogP3.82
Rot. Bonds6

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

4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinate (PubChem CID 71244059) has the molecular formula C23H17N2O4S- and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinate.

Molecular Properties

Compound Name4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinate
PubChem CID71244059
Molecular FormulaC23H17N2O4S-
Molecular Weight417.47 g/mol
Exact Mass417.09
IUPAC Name4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinate
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)/p-1
InChIKeyALRNZCKKPGCWCX-UHFFFAOYSA-M
XLogP3.82
TPSA105.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinic acid
CID 71244060
2-[(7-phenylquinolin-5-yl)oxymethyl]pyridine-3-carboxamide
CID 71242073
ethane;2-[(7-phenylquinolin-5-yl)oxymethyl]pyridine-3-carboxamide
CID 144516381
2-[[7-[4-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-5-yl]oxymethyl]pyridine-3-carboxamide
CID 71242081
2-[[7-[3-(aminomethyl)-4-methanimidoylphenyl]quinolin-5-yl]oxymethyl]pyridine-3-carboxamide
CID 144516316
2-[[7-[4-(1-aminocyclopropyl)-3-chlorophenyl]quinolin-5-yl]oxymethyl]pyridine-3-carboxamide
CID 71241934
4-(2-carbamoyl-4-pyridinyl)benzenesulfinate
CID 167479075
5-amino-2-[(2-carbamoylphenyl)methoxy]benzoic acid
CID 43379987
2-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24710640
6-amino-5-bromoquinoline-7-carboxamide
CID 171645225
7-methylquinoline-5-carboxamide
CID 175838223
2-[(2-methylphenyl)methoxy]benzamide
CID 7642222

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinate?
The IUPAC name of 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinate (CID 71244059) is 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinate.
What is the SMILES notation for 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinate?
The canonical SMILES for 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinate is NC(=O)c1ccccc1COc1cc(-c2ccc(S(=O)[O-])cc2)cc2ncccc12.
What is the InChIKey of 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinate?
The InChIKey is ALRNZCKKPGCWCX-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinate?
4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinate has a molecular weight of 417.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-carbamoylphenyl)methoxy]quinolin-7-yl]benzenesulfinate is sourced from PubChem (CID 71244059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).