6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate

C14H21N3O6S2 — CID 58429330

IUPAC6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate
SMILESNC1=NS(=O)(=O)Cc2cccc(OCCCCCCOS(N)(=O)=O)c21
InChIInChI=1S/C14H21N3O6S2/c15-14-13-11(10-24(18,19)17-14)6-5-7-12(13)22-8-3-1-2-4-9-23-25(16,20)21/h5-7H,1-4,8-10H2,(H2,15,17)(H2,16,20,21)
InChIKeyBPQWANHMDOIGBP-UHFFFAOYSA-N
MW391.47 g/mol
LogP0.39
Rot. Bonds9

About 6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate

6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate (PubChem CID 58429330) has the molecular formula C14H21N3O6S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate.

Molecular Properties

Compound Name6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate
PubChem CID58429330
Molecular FormulaC14H21N3O6S2
Molecular Weight391.47 g/mol
Exact Mass391.09
IUPAC Name6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate
SMILESNC1=NS(=O)(=O)Cc2cccc(OCCCCCCOS(N)(=O)=O)c21
InChIInChI=1S/C14H21N3O6S2/c15-14-13-11(10-24(18,19)17-14)6-5-7-12(13)22-8-3-1-2-4-9-23-25(16,20)21/h5-7H,1-4,8-10H2,(H2,15,17)(H2,16,20,21)
InChIKeyBPQWANHMDOIGBP-UHFFFAOYSA-N
XLogP0.39
TPSA151.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate with MolForge

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Related Compounds

5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429353
5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429548
5-(2-cyclohexylethoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429557
5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429415
2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine
CID 58429560
5-methylsulfonyl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429326
5-(1,3-diethoxypropan-2-yloxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429695
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-hydroxybenzamide
CID 158337892
tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate
CID 161110059
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]ethanone
CID 147247749
2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine
CID 58429386
5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine
CID 58429255

Frequently Asked Questions

What is the IUPAC name of 6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate?
The IUPAC name of 6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate (CID 58429330) is 6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate.
What is the SMILES notation for 6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate?
The canonical SMILES for 6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate is NC1=NS(=O)(=O)Cc2cccc(OCCCCCCOS(N)(=O)=O)c21.
What is the InChIKey of 6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate?
The InChIKey is BPQWANHMDOIGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6S2/c15-14-13-11(10-24(18,19)17-14)6-5-7-12(13)22-8-3-1-2-4-9-23-25(16,20)21/h5-7H,1-4,8-10H2,(H2,15,17)(H2,16,20,21).
What are the key properties of 6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate?
6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate has a molecular weight of 391.47 g/mol, XLogP of 0.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate is sourced from PubChem (CID 58429330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).