2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

C12H17FN2O2S2 — CID 80726242

IUPAC2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2c(N)cccc2F)CCCS1
InChIInChI=1S/C12H17FN2O2S2/c1-12(6-3-7-18-12)8-15-19(16,17)11-9(13)4-2-5-10(11)14/h2,4-5,15H,3,6-8,14H2,1H3
InChIKeyKHXSHRVNZKVPBM-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.97
Rot. Bonds4

About 2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (PubChem CID 80726242) has the molecular formula C12H17FN2O2S2 and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
PubChem CID80726242
Molecular FormulaC12H17FN2O2S2
Molecular Weight304.41 g/mol
Exact Mass304.07
IUPAC Name2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2c(N)cccc2F)CCCS1
InChIInChI=1S/C12H17FN2O2S2/c1-12(6-3-7-18-12)8-15-19(16,17)11-9(13)4-2-5-10(11)14/h2,4-5,15H,3,6-8,14H2,1H3
InChIKeyKHXSHRVNZKVPBM-UHFFFAOYSA-N
XLogP1.97
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (CID 80726242) is 2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is CC1(CNS(=O)(=O)c2c(N)cccc2F)CCCS1.
What is the InChIKey of 2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The InChIKey is KHXSHRVNZKVPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S2/c1-12(6-3-7-18-12)8-15-19(16,17)11-9(13)4-2-5-10(11)14/h2,4-5,15H,3,6-8,14H2,1H3.
What are the key properties of 2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide has a molecular weight of 304.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 80726242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).