6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide

C22H25N3O5S — CID 3371833

IUPAC6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide
SMILESCOCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(C)c(C)c3)cc2c1=O
InChIInChI=1S/C22H25N3O5S/c1-14-5-6-16(11-15(14)2)25(3)31(28,29)17-7-8-20-18(12-17)21(26)19(13-24-20)22(27)23-9-10-30-4/h5-8,11-13H,9-10H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyVWFVOTGWGHPOSO-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.35
Rot. Bonds7

About 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide

6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 3371833) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide
PubChem CID3371833
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide
SMILESCOCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(C)c(C)c3)cc2c1=O
InChIInChI=1S/C22H25N3O5S/c1-14-5-6-16(11-15(14)2)25(3)31(28,29)17-7-8-20-18(12-17)21(26)19(13-24-20)22(27)23-9-10-30-4/h5-8,11-13H,9-10H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyVWFVOTGWGHPOSO-UHFFFAOYSA-N
XLogP2.35
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide
CID 3465923
N-(3-methoxypropyl)-6-[methyl-(4-propan-2-ylphenyl)sulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
CID 3293430
6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-N-propyl-1H-quinoline-3-carboxamide
CID 4654060
N-butyl-6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
CID 126479543
N-tert-butyl-6-[(4-chlorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
CID 4615282
6-[(4-ethylphenyl)-methylsulfamoyl]-N-(furan-2-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 3435383
N-tert-butyl-6-[(2,5-dimethylphenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
CID 15996400
6-(diethylsulfamoyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 141331217
N-[(3-bromophenyl)methyl]-6-(diethylsulfamoyl)-4-oxo-1H-quinoline-3-carboxamide
CID 141331207
6-[methyl-(2-methylphenyl)sulfamoyl]-4-oxo-1H-quinoline-3-carboxylate
CID 4121031
6-[(4-ethoxyphenyl)sulfamoyl]-N-(3-methoxypropyl)-4-oxo-1H-quinoline-3-carboxamide
CID 20854286
N-butyl-6-(methoxymethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 18473157

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide (CID 3371833) is 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide is COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(C)c(C)c3)cc2c1=O.
What is the InChIKey of 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is VWFVOTGWGHPOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-14-5-6-16(11-15(14)2)25(3)31(28,29)17-7-8-20-18(12-17)21(26)19(13-24-20)22(27)23-9-10-30-4/h5-8,11-13H,9-10H2,1-4H3,(H,23,27)(H,24,26).
What are the key properties of 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide?
6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 3371833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).