3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide

C13H18ClFN2O2S2 — CID 106072258

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCC2CCCCS2)cc(F)c1Cl
InChIInChI=1S/C13H18ClFN2O2S2/c14-13-9(7-16)5-11(6-12(13)15)21(18,19)17-8-10-3-1-2-4-20-10/h5-6,10,17H,1-4,7-8,16H2
InChIKeyAUAQLCCCFSTLMV-UHFFFAOYSA-N
MW352.88 g/mol
LogP2.50
Rot. Bonds5

About 3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide

3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide (PubChem CID 106072258) has the molecular formula C13H18ClFN2O2S2 and a molecular weight of 352.88 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide
PubChem CID106072258
Molecular FormulaC13H18ClFN2O2S2
Molecular Weight352.88 g/mol
Exact Mass352.05
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCC2CCCCS2)cc(F)c1Cl
InChIInChI=1S/C13H18ClFN2O2S2/c14-13-9(7-16)5-11(6-12(13)15)21(18,19)17-8-10-3-1-2-4-20-10/h5-6,10,17H,1-4,7-8,16H2
InChIKeyAUAQLCCCFSTLMV-UHFFFAOYSA-N
XLogP2.50
TPSA72.19 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 ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide (CID 106072258) is 3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide is NCc1cc(S(=O)(=O)NCC2CCCCS2)cc(F)c1Cl.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide?
The InChIKey is AUAQLCCCFSTLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S2/c14-13-9(7-16)5-11(6-12(13)15)21(18,19)17-8-10-3-1-2-4-20-10/h5-6,10,17H,1-4,7-8,16H2.
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide has a molecular weight of 352.88 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106072258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).