4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide

C12H17FN2O2S2 — CID 79187466

IUPAC4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide
SMILESCN(C1CCSC1)S(=O)(=O)c1ccc(CN)cc1F
InChIInChI=1S/C12H17FN2O2S2/c1-15(10-4-5-18-8-10)19(16,17)12-3-2-9(7-14)6-11(12)13/h2-3,6,10H,4-5,7-8,14H2,1H3
InChIKeyALUUGROZDNCNJG-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.41
Rot. Bonds4

About 4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide

4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide (PubChem CID 79187466) has the molecular formula C12H17FN2O2S2 and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide
PubChem CID79187466
Molecular FormulaC12H17FN2O2S2
Molecular Weight304.41 g/mol
Exact Mass304.07
IUPAC Name4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide
SMILESCN(C1CCSC1)S(=O)(=O)c1ccc(CN)cc1F
InChIInChI=1S/C12H17FN2O2S2/c1-15(10-4-5-18-8-10)19(16,17)12-3-2-9(7-14)6-11(12)13/h2-3,6,10H,4-5,7-8,14H2,1H3
InChIKeyALUUGROZDNCNJG-UHFFFAOYSA-N
XLogP1.41
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide (CID 79187466) is 4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide is CN(C1CCSC1)S(=O)(=O)c1ccc(CN)cc1F.
What is the InChIKey of 4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide?
The InChIKey is ALUUGROZDNCNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S2/c1-15(10-4-5-18-8-10)19(16,17)12-3-2-9(7-14)6-11(12)13/h2-3,6,10H,4-5,7-8,14H2,1H3.
What are the key properties of 4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide?
4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide has a molecular weight of 304.41 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 79187466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).