3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide

C12H17FN2O4S — CID 116791579

IUPAC3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCC2COCCO2)cc1F
InChIInChI=1S/C12H17FN2O4S/c1-8-11(13)4-10(5-12(8)14)20(16,17)15-6-9-7-18-2-3-19-9/h4-5,9,15H,2-3,6-7,14H2,1H3
InChIKeyUFMFKPNVUYGKPY-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.41
Rot. Bonds4

About 3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide

3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide (PubChem CID 116791579) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide
PubChem CID116791579
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCC2COCCO2)cc1F
InChIInChI=1S/C12H17FN2O4S/c1-8-11(13)4-10(5-12(8)14)20(16,17)15-6-9-7-18-2-3-19-9/h4-5,9,15H,2-3,6-7,14H2,1H3
InChIKeyUFMFKPNVUYGKPY-UHFFFAOYSA-N
XLogP0.41
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide
CID 103697427
5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide
CID 61024883
3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide
CID 107343258
3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54907983
N-(1,4-dioxan-2-ylmethyl)-1-methyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106016710
N-(1,4-dioxan-2-ylmethyl)-4-(propylamino)benzenesulfonamide
CID 62146549
3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide
CID 116791950
3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
3-amino-5-fluoro-4-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333363
N-(1,4-dioxan-2-ylmethyl)-5-(hydroxymethyl)thiophene-3-sulfonamide
CID 114134433
4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide
CID 82898527
3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 116792216

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide (CID 116791579) is 3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NCC2COCCO2)cc1F.
What is the InChIKey of 3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide?
The InChIKey is UFMFKPNVUYGKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-8-11(13)4-10(5-12(8)14)20(16,17)15-6-9-7-18-2-3-19-9/h4-5,9,15H,2-3,6-7,14H2,1H3.
What are the key properties of 3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide?
3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide has a molecular weight of 304.34 g/mol, XLogP of 0.41, 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)-5-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 116791579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).