8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline

C24H19N2O4S- — CID 68689373

IUPAC8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline
SMILESO=C(O)c1cccc(CCc2ccc(N(c3cccc4cccnc34)S(=O)[O-])cc2)c1
InChIInChI=1S/C24H20N2O4S/c27-24(28)20-6-1-4-18(16-20)10-9-17-11-13-21(14-12-17)26(31(29)30)22-8-2-5-19-7-3-15-25-23(19)22/h1-8,11-16H,9-10H2,(H,27,28)(H,29,30)/p-1
InChIKeyZKSGVLQFGIOVLX-UHFFFAOYSA-M
MW431.49 g/mol
LogP4.65
Rot. Bonds7

About 8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline

8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline (PubChem CID 68689373) has the molecular formula C24H19N2O4S- and a molecular weight of 431.49 g/mol. Its IUPAC name is 8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline.

Molecular Properties

Compound Name8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline
PubChem CID68689373
Molecular FormulaC24H19N2O4S-
Molecular Weight431.49 g/mol
Exact Mass431.11
IUPAC Name8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline
SMILESO=C(O)c1cccc(CCc2ccc(N(c3cccc4cccnc34)S(=O)[O-])cc2)c1
InChIInChI=1S/C24H20N2O4S/c27-24(28)20-6-1-4-18(16-20)10-9-17-11-13-21(14-12-17)26(31(29)30)22-8-2-5-19-7-3-15-25-23(19)22/h1-8,11-16H,9-10H2,(H,27,28)(H,29,30)/p-1
InChIKeyZKSGVLQFGIOVLX-UHFFFAOYSA-M
XLogP4.65
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene
CID 68690941
8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline
CID 57148204
8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline
CID 174647379
N-(4-chlorophenyl)-N-quinolin-8-ylbenzamide
CID 138982985
3-[3-[(1S)-3-oxo-2-(quinolin-8-ylmethyl)cyclopentyl]propyl]benzoic acid
CID 70973768
(3-chlorophenyl)-quinolin-8-ylcarbamic acid
CID 45280179
3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid
CID 68692813
3-[methyl(pyrimidin-2-yl)amino]benzoic acid
CID 82512926
3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium
CID 54058194
8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline
CID 174647355
ethane;quinoline-6-carboxylic acid
CID 91364452
3-[2-[acetyl(methyl)amino]ethyl]benzoic acid
CID 167729941

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline?
The IUPAC name of 8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline (CID 68689373) is 8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline.
What is the SMILES notation for 8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline?
The canonical SMILES for 8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline is O=C(O)c1cccc(CCc2ccc(N(c3cccc4cccnc34)S(=O)[O-])cc2)c1.
What is the InChIKey of 8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline?
The InChIKey is ZKSGVLQFGIOVLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20N2O4S/c27-24(28)20-6-1-4-18(16-20)10-9-17-11-13-21(14-12-17)26(31(29)30)22-8-2-5-19-7-3-15-25-23(19)22/h1-8,11-16H,9-10H2,(H,27,28)(H,29,30)/p-1.
What are the key properties of 8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline?
8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline has a molecular weight of 431.49 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline is sourced from PubChem (CID 68689373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).