1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine

C13H21N3O4S2 — CID 110612322

IUPAC1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine
SMILESCC(C)NS(=O)(=O)NC1CCN(S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C13H21N3O4S2/c1-10(2)14-22(19,20)15-12-8-9-16(21(3,17)18)13-7-5-4-6-11(12)13/h4-7,10,12,14-15H,8-9H2,1-3H3
InChIKeyPXMHGOHYZJLZMF-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.73
Rot. Bonds5

About 1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine

1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine (PubChem CID 110612322) has the molecular formula C13H21N3O4S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine.

Molecular Properties

Compound Name1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine
PubChem CID110612322
Molecular FormulaC13H21N3O4S2
Molecular Weight347.46 g/mol
Exact Mass347.10
IUPAC Name1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine
SMILESCC(C)NS(=O)(=O)NC1CCN(S(C)(=O)=O)c2ccccc21
InChIInChI=1S/C13H21N3O4S2/c1-10(2)14-22(19,20)15-12-8-9-16(21(3,17)18)13-7-5-4-6-11(12)13/h4-7,10,12,14-15H,8-9H2,1-3H3
InChIKeyPXMHGOHYZJLZMF-UHFFFAOYSA-N
XLogP0.73
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)acetamide
CID 110603917
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)cyclopropanecarboxamide
CID 110424127
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)cyclohexanecarboxamide
CID 110424130
2-cyano-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide
CID 110424253
3,5-dimethyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)-1,2-oxazole-4-sulfonamide
CID 110424242
1-tert-butyl-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)urea
CID 110667441
N-methyl-1-propan-2-ylsulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114335951
2-chloro-6-fluoro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)benzamide
CID 110603939
1-(propan-2-ylsulfamoylamino)-2,3-dihydro-1H-inden-2-ol
CID 115969830
2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)benzenesulfonamide
CID 110751465
1-(cyclopropylmethylsulfonyl)-N-propyl-3,4-dihydro-2H-quinolin-4-amine
CID 64990279
1-methylsulfonyl-2,3-dihydroindole-3-carboxamide
CID 166050469

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine?
The IUPAC name of 1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine (CID 110612322) is 1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine.
What is the SMILES notation for 1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine?
The canonical SMILES for 1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine is CC(C)NS(=O)(=O)NC1CCN(S(C)(=O)=O)c2ccccc21.
What is the InChIKey of 1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine?
The InChIKey is PXMHGOHYZJLZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2/c1-10(2)14-22(19,20)15-12-8-9-16(21(3,17)18)13-7-5-4-6-11(12)13/h4-7,10,12,14-15H,8-9H2,1-3H3.
What are the key properties of 1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine?
1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine has a molecular weight of 347.46 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(propan-2-ylsulfamoyl)-3,4-dihydro-2H-quinolin-4-amine is sourced from PubChem (CID 110612322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).