4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide

C20H21N3O4S — CID 118339805

IUPAC4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide
SMILESCc1ccc(O)cc1Nc1ccnc2c(C(=O)NCCS(C)(=O)=O)cccc12
InChIInChI=1S/C20H21N3O4S/c1-13-6-7-14(24)12-18(13)23-17-8-9-21-19-15(17)4-3-5-16(19)20(25)22-10-11-28(2,26)27/h3-9,12,24H,10-11H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyFGRMDADQPJIREM-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.77
Rot. Bonds6

About 4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide

4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide (PubChem CID 118339805) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide.

Molecular Properties

Compound Name4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide
PubChem CID118339805
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide
SMILESCc1ccc(O)cc1Nc1ccnc2c(C(=O)NCCS(C)(=O)=O)cccc12
InChIInChI=1S/C20H21N3O4S/c1-13-6-7-14(24)12-18(13)23-17-8-9-21-19-15(17)4-3-5-16(19)20(25)22-10-11-28(2,26)27/h3-9,12,24H,10-11H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyFGRMDADQPJIREM-UHFFFAOYSA-N
XLogP2.77
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide?
The IUPAC name of 4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide (CID 118339805) is 4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide.
What is the SMILES notation for 4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide?
The canonical SMILES for 4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide is Cc1ccc(O)cc1Nc1ccnc2c(C(=O)NCCS(C)(=O)=O)cccc12.
What is the InChIKey of 4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide?
The InChIKey is FGRMDADQPJIREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-6-7-14(24)12-18(13)23-17-8-9-21-19-15(17)4-3-5-16(19)20(25)22-10-11-28(2,26)27/h3-9,12,24H,10-11H2,1-2H3,(H,21,23)(H,22,25).
What are the key properties of 4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide?
4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-2-methylanilino)-N-(2-methylsulfonylethyl)quinoline-8-carboxamide is sourced from PubChem (CID 118339805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).