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

C22H25N3O4S — CID 3465923

IUPAC6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide
SMILESCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NC(C)C)c(=O)c3c2)cc1C
InChIInChI=1S/C22H25N3O4S/c1-13(2)24-22(27)19-12-23-20-9-8-17(11-18(20)21(19)26)30(28,29)25(5)16-7-6-14(3)15(4)10-16/h6-13H,1-5H3,(H,23,26)(H,24,27)
InChIKeyBONBHZAXQAWHTB-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.11
Rot. Bonds5

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

6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide (PubChem CID 3465923) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide
PubChem CID3465923
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide
SMILESCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NC(C)C)c(=O)c3c2)cc1C
InChIInChI=1S/C22H25N3O4S/c1-13(2)24-22(27)19-12-23-20-9-8-17(11-18(20)21(19)26)30(28,29)25(5)16-7-6-14(3)15(4)10-16/h6-13H,1-5H3,(H,23,26)(H,24,27)
InChIKeyBONBHZAXQAWHTB-UHFFFAOYSA-N
XLogP3.11
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3,4-dimethylphenyl)-methylsulfamoyl]-N-(2-methoxyethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 3371833
N-(3-methoxypropyl)-6-[methyl-(4-propan-2-ylphenyl)sulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
CID 3293430
N-tert-butyl-6-[(4-chlorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
CID 4615282
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-[(2,5-dimethylphenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxamide
CID 15996400
6-[methyl-(2-methylphenyl)sulfamoyl]-4-oxo-1H-quinoline-3-carboxylate
CID 4121031
6-(diethylsulfamoyl)-4-oxo-N-(4-phenylbutan-2-yl)-1H-quinoline-3-carboxamide
CID 5216666
6-[(4-ethylphenyl)-methylsulfamoyl]-N-(furan-2-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 3435383
methyl 4-[(3,4-dimethylphenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylate
CID 20938588
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide
CID 3437093
ethyl 1-[6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-1H-quinoline-3-carbonyl]piperidine-4-carboxylate
CID 6616883

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide?
The IUPAC name of 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide (CID 3465923) is 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide.
What is the SMILES notation for 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide?
The canonical SMILES for 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide is Cc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NC(C)C)c(=O)c3c2)cc1C.
What is the InChIKey of 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide?
The InChIKey is BONBHZAXQAWHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-13(2)24-22(27)19-12-23-20-9-8-17(11-18(20)21(19)26)30(28,29)25(5)16-7-6-14(3)15(4)10-16/h6-13H,1-5H3,(H,23,26)(H,24,27).
What are the key properties of 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide?
6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethylphenyl)-methylsulfamoyl]-4-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide is sourced from PubChem (CID 3465923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).