N-benzyl-2,2-dioxooxathiazepan-5-amine

C11H16N2O3S — CID 12007757

IUPACN-benzyl-2,2-dioxooxathiazepan-5-amine
SMILESO=S1(=O)NCC(NCc2ccccc2)CCO1
InChIInChI=1S/C11H16N2O3S/c14-17(15)13-9-11(6-7-16-17)12-8-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2
InChIKeyBVKVRUFLQVWLFX-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.40
Rot. Bonds3

About N-benzyl-2,2-dioxooxathiazepan-5-amine

N-benzyl-2,2-dioxooxathiazepan-5-amine (PubChem CID 12007757) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-benzyl-2,2-dioxooxathiazepan-5-amine.

Molecular Properties

Compound NameN-benzyl-2,2-dioxooxathiazepan-5-amine
PubChem CID12007757
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC NameN-benzyl-2,2-dioxooxathiazepan-5-amine
SMILESO=S1(=O)NCC(NCc2ccccc2)CCO1
InChIInChI=1S/C11H16N2O3S/c14-17(15)13-9-11(6-7-16-17)12-8-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2
InChIKeyBVKVRUFLQVWLFX-UHFFFAOYSA-N
XLogP0.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-benzyl-2,2-dioxooxathiazepan-5-amine 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

N-benzyl-1-methylsulfonylazepan-4-amine
CID 155523814
N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]methanesulfonamide
CID 72015211
1-Benzyl-decahydropyrido[3,4-E][1,4]oxazepine
CID 86820387
2-N-benzyl-3-methoxypropane-1,2-diamine
CID 73223715
2-Benzyl-1,2,7-thiadiazepane 1,1-dioxide
CID 25918992
(4S,5R)-N-benzyl-4-methyl-2,2-dioxooxathiazepan-5-amine
CID 102080126
(3Rs,4rs,5rs)-3-[benzyl(methyl)amino]-4,5-azepanediol
CID 129751014
3-(Benzylazaniumyl)propyl sulfate
CID 135064655
N-[(3-fluorophenyl)methyl]-N-methyl-1,4-diazepane-1-sulfonamide
CID 29798942
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]azepane-1-sulfonamide
CID 52392345
N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]azepane-1-sulfonamide
CID 52392347
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]azepane-1-sulfonamide
CID 53533155

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2-dioxooxathiazepan-5-amine?
The IUPAC name of N-benzyl-2,2-dioxooxathiazepan-5-amine (CID 12007757) is N-benzyl-2,2-dioxooxathiazepan-5-amine.
What is the SMILES notation for N-benzyl-2,2-dioxooxathiazepan-5-amine?
The canonical SMILES for N-benzyl-2,2-dioxooxathiazepan-5-amine is O=S1(=O)NCC(NCc2ccccc2)CCO1.
What is the InChIKey of N-benzyl-2,2-dioxooxathiazepan-5-amine?
The InChIKey is BVKVRUFLQVWLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c14-17(15)13-9-11(6-7-16-17)12-8-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2.
What are the key properties of N-benzyl-2,2-dioxooxathiazepan-5-amine?
N-benzyl-2,2-dioxooxathiazepan-5-amine has a molecular weight of 256.33 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2-dioxooxathiazepan-5-amine is sourced from PubChem (CID 12007757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).