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

C12H16ClFN2O2S2 — CID 106081545

IUPAC3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide
SMILESNCc1cc(Cl)cc(S(=O)(=O)NC2CCCSC2)c1F
InChIInChI=1S/C12H16ClFN2O2S2/c13-9-4-8(6-15)12(14)11(5-9)20(17,18)16-10-2-1-3-19-7-10/h4-5,10,16H,1-3,6-7,15H2
InChIKeyPROZJLDMFSYNHY-UHFFFAOYSA-N
MW338.86 g/mol
LogP2.11
Rot. Bonds4

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

3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide (PubChem CID 106081545) has the molecular formula C12H16ClFN2O2S2 and a molecular weight of 338.86 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide
PubChem CID106081545
Molecular FormulaC12H16ClFN2O2S2
Molecular Weight338.86 g/mol
Exact Mass338.03
IUPAC Name3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide
SMILESNCc1cc(Cl)cc(S(=O)(=O)NC2CCCSC2)c1F
InChIInChI=1S/C12H16ClFN2O2S2/c13-9-4-8(6-15)12(14)11(5-9)20(17,18)16-10-2-1-3-19-7-10/h4-5,10,16H,1-3,6-7,15H2
InChIKeyPROZJLDMFSYNHY-UHFFFAOYSA-N
XLogP2.11
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-bromo-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081605
5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 106084530
3-(aminomethyl)-5-chloro-N-cyclopentyl-2-methylbenzenesulfonamide
CID 82884640
3-(aminomethyl)-5-chloro-N-cyclobutyl-2-methylbenzenesulfonamide
CID 82885175
4-(aminomethyl)-N-(thian-3-yl)-1H-pyrazole-5-sulfonamide
CID 106081474
2-amino-5-bromo-4-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106492099
5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide
CID 106086279
5-(ethylaminomethyl)-2-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106081559
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
CID 106081584
3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide
CID 106065388
2,4-dibromo-N-(thian-3-yl)benzenesulfonamide
CID 113250007
5-chloro-2-fluoro-3-(hydroxymethyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114551650

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide (CID 106081545) is 3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide is NCc1cc(Cl)cc(S(=O)(=O)NC2CCCSC2)c1F.
What is the InChIKey of 3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide?
The InChIKey is PROZJLDMFSYNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S2/c13-9-4-8(6-15)12(14)11(5-9)20(17,18)16-10-2-1-3-19-7-10/h4-5,10,16H,1-3,6-7,15H2.
What are the key properties of 3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide?
3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide has a molecular weight of 338.86 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-2-fluoro-N-(thian-3-yl)benzenesulfonamide is sourced from PubChem (CID 106081545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).