5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide

C13H18ClFN2O2S2 — CID 106084530

IUPAC5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide
SMILESCNCc1cc(Cl)cc(S(=O)(=O)NC2CCSCC2)c1F
InChIInChI=1S/C13H18ClFN2O2S2/c1-16-8-9-6-10(14)7-12(13(9)15)21(18,19)17-11-2-4-20-5-3-11/h6-7,11,16-17H,2-5,8H2,1H3
InChIKeyALDBLYNFHNFXBQ-UHFFFAOYSA-N
MW352.88 g/mol
LogP2.37
Rot. Bonds5

About 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide

5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide (PubChem CID 106084530) has the molecular formula C13H18ClFN2O2S2 and a molecular weight of 352.88 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide
PubChem CID106084530
Molecular FormulaC13H18ClFN2O2S2
Molecular Weight352.88 g/mol
Exact Mass352.05
IUPAC Name5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide
SMILESCNCc1cc(Cl)cc(S(=O)(=O)NC2CCSCC2)c1F
InChIInChI=1S/C13H18ClFN2O2S2/c1-16-8-9-6-10(14)7-12(13(9)15)21(18,19)17-11-2-4-20-5-3-11/h6-7,11,16-17H,2-5,8H2,1H3
InChIKeyALDBLYNFHNFXBQ-UHFFFAOYSA-N
XLogP2.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.88
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 106084371
5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 106072508
3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106081545
5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331709
5-chloro-2-fluoro-3-(hydroxymethyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114551650
5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106078892
2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076311
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
CID 106081584
5-chloro-N-cyclopentyl-3-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 82891157
3-(aminomethyl)-5-chloro-N-cyclopentyl-2-methylbenzenesulfonamide
CID 82884640
2-(ethylaminomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 106084383
3-(aminomethyl)-5-chloro-N-cyclobutyl-2-methylbenzenesulfonamide
CID 82885175

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide (CID 106084530) is 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide is CNCc1cc(Cl)cc(S(=O)(=O)NC2CCSCC2)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide?
The InChIKey is ALDBLYNFHNFXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S2/c1-16-8-9-6-10(14)7-12(13(9)15)21(18,19)17-11-2-4-20-5-3-11/h6-7,11,16-17H,2-5,8H2,1H3.
What are the key properties of 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide has a molecular weight of 352.88 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide is sourced from PubChem (CID 106084530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).