6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one

C14H18N2O4S — CID 22548236

IUPAC6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCCCCC3)cc2N1
InChIInChI=1S/C14H18N2O4S/c17-14-10-20-13-6-5-11(9-12(13)15-14)21(18,19)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2,(H,15,17)
InChIKeyBLWAUCYSTREVNA-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.58
Rot. Bonds2

About 6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one

6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 22548236) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
PubChem CID22548236
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCCCCC3)cc2N1
InChIInChI=1S/C14H18N2O4S/c17-14-10-20-13-6-5-11(9-12(13)15-14)21(18,19)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2,(H,15,17)
InChIKeyBLWAUCYSTREVNA-UHFFFAOYSA-N
XLogP1.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 107225159
6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53068465
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
CID 119958676
6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92870844
N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 34103593
ethyl 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 22548275
ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 26873741
7-piperidin-1-ylsulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20949437
6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 36562634
6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 55520060

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one (CID 22548236) is 6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(S(=O)(=O)N3CCCCCC3)cc2N1.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is BLWAUCYSTREVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-14-10-20-13-6-5-11(9-12(13)15-14)21(18,19)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2,(H,15,17).
What are the key properties of 6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one?
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 310.38 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22548236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).