[3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate

C22H25N3O5S — CID 86621016

IUPAC[3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate
SMILESCCc1ccccc1Nc1c(C(N)=O)cnc2cc(OC)c(OS(=O)(=O)C(C)C)cc12
InChIInChI=1S/C22H25N3O5S/c1-5-14-8-6-7-9-17(14)25-21-15-10-20(30-31(27,28)13(2)3)19(29-4)11-18(15)24-12-16(21)22(23)26/h6-13H,5H2,1-4H3,(H2,23,26)(H,24,25)
InChIKeySIUOVAKEVKOHLH-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.77
Rot. Bonds8

About [3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate

[3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate (PubChem CID 86621016) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate.

Molecular Properties

Compound Name[3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate
PubChem CID86621016
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name[3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate
SMILESCCc1ccccc1Nc1c(C(N)=O)cnc2cc(OC)c(OS(=O)(=O)C(C)C)cc12
InChIInChI=1S/C22H25N3O5S/c1-5-14-8-6-7-9-17(14)25-21-15-10-20(30-31(27,28)13(2)3)19(29-4)11-18(15)24-12-16(21)22(23)26/h6-13H,5H2,1-4H3,(H2,23,26)(H,24,25)
InChIKeySIUOVAKEVKOHLH-UHFFFAOYSA-N
XLogP3.77
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate with MolForge

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Related Compounds

7-(3-aminopropoxy)-4-(2-ethylanilino)-6-methoxyquinoline-3-carboxamide
CID 10178758
4-(2-ethylanilino)-7-methoxy-6-[2-[2-methylpropanoyl(propan-2-yl)amino]ethoxy]quinoline-3-carboxamide
CID 69237492
4-(2-ethylanilino)-7-methoxy-6-[2-(methylamino)ethoxy]quinoline-3-carboxamide
CID 10222250
4-(2-ethylanilino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carboxamide
CID 22170196
7-(3-cyanopropoxy)-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide
CID 69238648
4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxy-6-phenylmethoxyquinoline-3-carboxamide
CID 10114344
6-[2-(dimethylamino)ethoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-7-methoxyquinoline-3-carboxamide
CID 22170186
4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide
CID 69239443
7-methoxy-4-(3-methoxy-2-methylanilino)-6-[2-(propan-2-ylamino)ethoxy]quinoline-3-carboxamide
CID 22170229
7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide
CID 22170238
4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-(propylamino)propoxy]quinoline-3-carboxamide
CID 22170241
3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid
CID 22170278

Frequently Asked Questions

What is the IUPAC name of [3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate?
The IUPAC name of [3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate (CID 86621016) is [3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate.
What is the SMILES notation for [3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate?
The canonical SMILES for [3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate is CCc1ccccc1Nc1c(C(N)=O)cnc2cc(OC)c(OS(=O)(=O)C(C)C)cc12.
What is the InChIKey of [3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate?
The InChIKey is SIUOVAKEVKOHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-5-14-8-6-7-9-17(14)25-21-15-10-20(30-31(27,28)13(2)3)19(29-4)11-18(15)24-12-16(21)22(23)26/h6-13H,5H2,1-4H3,(H2,23,26)(H,24,25).
What are the key properties of [3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate?
[3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate has a molecular weight of 443.53 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbamoyl-4-(2-ethylanilino)-7-methoxyquinolin-6-yl] propane-2-sulfonate is sourced from PubChem (CID 86621016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).