4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid

C28H27ClN4O7S — CID 50923982

IUPAC4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid
SMILESCOc1cc2nccc(Oc3ccc(C(=O)NC4CC4)c(Cl)c3N)c2cc1C(N)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H19ClN4O4.C7H8O3S/c1-29-17-9-14-12(8-13(17)20(24)27)15(6-7-25-14)30-16-5-4-11(18(22)19(16)23)21(28)26-10-2-3-10;1-6-2-4-7(5-3-6)11(8,9)10/h4-10H,2-3,23H2,1H3,(H2,24,27)(H,26,28);2-5H,1H3,(H,8,9,10)
InChIKeyHCWOSJZGHNAIHG-UHFFFAOYSA-N
MW599.07 g/mol
LogP4.50
Rot. Bonds7

About 4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid

4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid (PubChem CID 50923982) has the molecular formula C28H27ClN4O7S and a molecular weight of 599.07 g/mol. Its IUPAC name is 4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid
PubChem CID50923982
Molecular FormulaC28H27ClN4O7S
Molecular Weight599.07 g/mol
Exact Mass598.13
IUPAC Name4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid
SMILESCOc1cc2nccc(Oc3ccc(C(=O)NC4CC4)c(Cl)c3N)c2cc1C(N)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H19ClN4O4.C7H8O3S/c1-29-17-9-14-12(8-13(17)20(24)27)15(6-7-25-14)30-16-5-4-11(18(22)19(16)23)21(28)26-10-2-3-10;1-6-2-4-7(5-3-6)11(8,9)10/h4-10H,2-3,23H2,1H3,(H2,24,27)(H,26,28);2-5H,1H3,(H,8,9,10)
InChIKeyHCWOSJZGHNAIHG-UHFFFAOYSA-N
XLogP4.50
TPSA183.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.07
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-(piperidin-4-ylmethoxy)quinoline-6-carboxamide
CID 67305858
4-[2-amino-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide
CID 69373218
4-[4-(cyclopropylcarbamoylamino)-2,3-dimethylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 22936630
4-[4-(cyclopropylcarbamoylamino)-2,5-difluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 154625445
4-[4-(3-cyclopropyl-2-oxopropyl)-2-methylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 58272598
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651
4-[3-chloro-4-(3-cyclopropyl-2-sulfanylidenepropyl)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 147640053
4-(3-chlorophenoxy)-7-methoxyquinoline-6-carboxamide
CID 141404312
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
4-[3-chloro-2-fluoro-4-[[(3R)-3-fluoropyrrolidine-1-carbothioyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134334082
7-methoxy-4-(4-nitronaphthalen-1-yl)oxyquinoline-6-carboxamide
CID 169101863
4-(4-amino-2-chlorophenoxy)-7-methoxyquinoline-6-carboxylic acid
CID 123279032

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid?
The IUPAC name of 4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid (CID 50923982) is 4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid is COc1cc2nccc(Oc3ccc(C(=O)NC4CC4)c(Cl)c3N)c2cc1C(N)=O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid?
The InChIKey is HCWOSJZGHNAIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4.C7H8O3S/c1-29-17-9-14-12(8-13(17)20(24)27)15(6-7-25-14)30-16-5-4-11(18(22)19(16)23)21(28)26-10-2-3-10;1-6-2-4-7(5-3-6)11(8,9)10/h4-10H,2-3,23H2,1H3,(H2,24,27)(H,26,28);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid?
4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid has a molecular weight of 599.07 g/mol, XLogP of 4.50, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-chloro-4-(cyclopropylcarbamoyl)phenoxy]-7-methoxyquinoline-6-carboxamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 50923982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).