N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine

C11H13NO4S — CID 43179271

IUPACN-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
SMILESO=S1(=O)CCC(Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C11H13NO4S/c13-17(14)4-3-9(6-17)12-8-1-2-10-11(5-8)16-7-15-10/h1-2,5,9,12H,3-4,6-7H2
InChIKeyJAKYRRGMLJXATB-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.01
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine

N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine (PubChem CID 43179271) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
PubChem CID43179271
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
SMILESO=S1(=O)CCC(Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C11H13NO4S/c13-17(14)4-3-9(6-17)12-8-1-2-10-11(5-8)16-7-15-10/h1-2,5,9,12H,3-4,6-7H2
InChIKeyJAKYRRGMLJXATB-UHFFFAOYSA-N
XLogP1.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 7116120
N-(1,1-dioxothiolan-3-yl)-1,3-dihydro-2-benzofuran-5-amine
CID 113373403
N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43087894
N-(1,3-benzodioxol-5-yl)-4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39347045
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718279
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718280
2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54867399
N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108985698
N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide
CID 110863226
N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 63911451
N-(1,3-benzodioxol-5-yl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109663

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine (CID 43179271) is N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine is O=S1(=O)CCC(Nc2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine?
The InChIKey is JAKYRRGMLJXATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-17(14)4-3-9(6-17)12-8-1-2-10-11(5-8)16-7-15-10/h1-2,5,9,12H,3-4,6-7H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine?
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine has a molecular weight of 255.29 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43179271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).