3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide

C13H15FN2O2S2 — CID 116792020

IUPAC3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
SMILESCc1cscc1CNS(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H15FN2O2S2/c1-8-6-19-7-10(8)5-16-20(17,18)11-3-12(14)9(2)13(15)4-11/h3-4,6-7,16H,5,15H2,1-2H3
InChIKeyKTHMLIHOCWKQSA-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.56
Rot. Bonds4

About 3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide

3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide (PubChem CID 116792020) has the molecular formula C13H15FN2O2S2 and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
PubChem CID116792020
Molecular FormulaC13H15FN2O2S2
Molecular Weight314.41 g/mol
Exact Mass314.06
IUPAC Name3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
SMILESCc1cscc1CNS(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H15FN2O2S2/c1-8-6-19-7-10(8)5-16-20(17,18)11-3-12(14)9(2)13(15)4-11/h3-4,6-7,16H,5,15H2,1-2H3
InChIKeyKTHMLIHOCWKQSA-UHFFFAOYSA-N
XLogP2.56
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 106491931
3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
3-amino-5-fluoro-4-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333363
3-amino-5-fluoro-4-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102903345
3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 116791454
3-amino-5-fluoro-4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 116791368
2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 105117623
3-amino-5-fluoro-N-hexyl-4-methylbenzenesulfonamide
CID 116791617
3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 116791657
2,6-dimethyl-4-(methylamino)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 107329045
3-amino-N-[2-(dimethylsulfamoyl)ethyl]-5-fluoro-4-methylbenzenesulfonamide
CID 106333627
N-[2-[(3-amino-5-fluoro-4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 116791512

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide (CID 116792020) is 3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide is Cc1cscc1CNS(=O)(=O)c1cc(N)c(C)c(F)c1.
What is the InChIKey of 3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide?
The InChIKey is KTHMLIHOCWKQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S2/c1-8-6-19-7-10(8)5-16-20(17,18)11-3-12(14)9(2)13(15)4-11/h3-4,6-7,16H,5,15H2,1-2H3.
What are the key properties of 3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide?
3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 116792020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).