N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide

C12H13Cl2FN2O3S — CID 103089090

IUPACN-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
SMILESNC1C2CCOC2C1NS(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C12H13Cl2FN2O3S/c13-6-1-2-7(8(14)9(6)15)21(18,19)17-11-10(16)5-3-4-20-12(5)11/h1-2,5,10-12,17H,3-4,16H2
InChIKeyIFJUANYLMKSKSG-UHFFFAOYSA-N
MW355.22 g/mol
LogP1.53
Rot. Bonds3

About N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide

N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide (PubChem CID 103089090) has the molecular formula C12H13Cl2FN2O3S and a molecular weight of 355.22 g/mol. Its IUPAC name is N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
PubChem CID103089090
Molecular FormulaC12H13Cl2FN2O3S
Molecular Weight355.22 g/mol
Exact Mass354.00
IUPAC NameN-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
SMILESNC1C2CCOC2C1NS(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C12H13Cl2FN2O3S/c13-6-1-2-7(8(14)9(6)15)21(18,19)17-11-10(16)5-3-4-20-12(5)11/h1-2,5,10-12,17H,3-4,16H2
InChIKeyIFJUANYLMKSKSG-UHFFFAOYSA-N
XLogP1.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide?
The IUPAC name of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide (CID 103089090) is N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide?
The canonical SMILES for N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide is NC1C2CCOC2C1NS(=O)(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide?
The InChIKey is IFJUANYLMKSKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FN2O3S/c13-6-1-2-7(8(14)9(6)15)21(18,19)17-11-10(16)5-3-4-20-12(5)11/h1-2,5,10-12,17H,3-4,16H2.
What are the key properties of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide?
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide has a molecular weight of 355.22 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4-dichloro-3-fluorobenzenesulfonamide is sourced from PubChem (CID 103089090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).