3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide

C11H14F2N2O4S — CID 107343258

IUPAC3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide
SMILESNc1c(F)ccc(S(=O)(=O)NCC2COCCO2)c1F
InChIInChI=1S/C11H14F2N2O4S/c12-8-1-2-9(10(13)11(8)14)20(16,17)15-5-7-6-18-3-4-19-7/h1-2,7,15H,3-6,14H2
InChIKeyKGXSYNSOPKOBIV-UHFFFAOYSA-N
MW308.31 g/mol
LogP0.24
Rot. Bonds4

About 3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide

3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide (PubChem CID 107343258) has the molecular formula C11H14F2N2O4S and a molecular weight of 308.31 g/mol. Its IUPAC name is 3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide
PubChem CID107343258
Molecular FormulaC11H14F2N2O4S
Molecular Weight308.31 g/mol
Exact Mass308.06
IUPAC Name3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide
SMILESNc1c(F)ccc(S(=O)(=O)NCC2COCCO2)c1F
InChIInChI=1S/C11H14F2N2O4S/c12-8-1-2-9(10(13)11(8)14)20(16,17)15-5-7-6-18-3-4-19-7/h1-2,7,15H,3-6,14H2
InChIKeyKGXSYNSOPKOBIV-UHFFFAOYSA-N
XLogP0.24
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide 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

3-amino-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 107343305
4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908030
4-amino-2-bromo-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908255
4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid
CID 79177670
3-amino-2,4-difluoro-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 107343819
5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide
CID 61024883
3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791579
5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide
CID 61024620
3-amino-N-(cyclohexylmethyl)-2,4-difluorobenzenesulfonamide
CID 107343158
3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide
CID 54908346
3-amino-2,4-difluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 107343713
4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide
CID 103697427

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide (CID 107343258) is 3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide is Nc1c(F)ccc(S(=O)(=O)NCC2COCCO2)c1F.
What is the InChIKey of 3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide?
The InChIKey is KGXSYNSOPKOBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O4S/c12-8-1-2-9(10(13)11(8)14)20(16,17)15-5-7-6-18-3-4-19-7/h1-2,7,15H,3-6,14H2.
What are the key properties of 3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide?
3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide has a molecular weight of 308.31 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 107343258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).