1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one

C14H19NO3S — CID 114336701

IUPAC1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCCCCS(=O)(=O)N1CCCC(=O)c2ccccc21
InChIInChI=1S/C14H19NO3S/c1-2-3-11-19(17,18)15-10-6-9-14(16)12-7-4-5-8-13(12)15/h4-5,7-8H,2-3,6,9-11H2,1H3
InChIKeyIWQAKBAZAWZQJS-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.60
Rot. Bonds4

About 1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one

1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114336701) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114336701
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCCCCS(=O)(=O)N1CCCC(=O)c2ccccc21
InChIInChI=1S/C14H19NO3S/c1-2-3-11-19(17,18)15-10-6-9-14(16)12-7-4-5-8-13(12)15/h4-5,7-8H,2-3,6,9-11H2,1H3
InChIKeyIWQAKBAZAWZQJS-UHFFFAOYSA-N
XLogP2.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-5-oxo-3,4-dihydro-2H-1-benzazepine-1-sulfonamide
CID 114336702
5-oxo-3,4-dihydro-2H-1-benzazepine-1-sulfonamide
CID 114959228
4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 110663213
4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine
CID 110713059
2-[2-[(4-oxo-2,3-dihydroquinolin-1-yl)sulfonyl]ethyl]isoindole-1,3-dione
CID 110424774
1-butylsulfonyl-6-chloro-3,4-dihydro-2H-quinoline
CID 110714280
2-butylsulfonyl-3H-isoindol-1-one
CID 14494072
1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 43142373
N-cyclopropyl-5-oxo-3,4-dihydro-2H-1-benzazepine-1-sulfonamide
CID 114808679
4-oxo-N-propyl-2,3-dihydroquinoline-1-sulfonamide
CID 110612614
1-butylsulfonyl-4-methyl-2,3-dihydroquinolin-4-ol
CID 110709649
1-(2-methylpyrazol-3-yl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336688

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one (CID 114336701) is 1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one is CCCCS(=O)(=O)N1CCCC(=O)c2ccccc21.
What is the InChIKey of 1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is IWQAKBAZAWZQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-3-11-19(17,18)15-10-6-9-14(16)12-7-4-5-8-13(12)15/h4-5,7-8H,2-3,6,9-11H2,1H3.
What are the key properties of 1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one?
1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 281.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114336701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).