4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide

C13H14ClFN2O2S2 — CID 81450686

IUPAC4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCc2ccsc2)cc(F)c1Cl
InChIInChI=1S/C13H14ClFN2O2S2/c1-16-7-10-4-11(5-12(15)13(10)14)21(18,19)17-6-9-2-3-20-8-9/h2-5,8,16-17H,6-7H2,1H3
InChIKeyTWRKUFATNQNZNR-UHFFFAOYSA-N
MW348.85 g/mol
LogP2.74
Rot. Bonds6

About 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide

4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide (PubChem CID 81450686) has the molecular formula C13H14ClFN2O2S2 and a molecular weight of 348.85 g/mol. Its IUPAC name is 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
PubChem CID81450686
Molecular FormulaC13H14ClFN2O2S2
Molecular Weight348.85 g/mol
Exact Mass348.02
IUPAC Name4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCc2ccsc2)cc(F)c1Cl
InChIInChI=1S/C13H14ClFN2O2S2/c1-16-7-10-4-11(5-12(15)13(10)14)21(18,19)17-6-9-2-3-20-8-9/h2-5,8,16-17H,6-7H2,1H3
InChIKeyTWRKUFATNQNZNR-UHFFFAOYSA-N
XLogP2.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(2,2-difluoroethyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 115409189
4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 103466084
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 81450303
3-amino-4-fluoro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 55175261
5,6-dichloro-N-(thiophen-3-ylmethyl)pyridine-3-sulfonamide
CID 64606892
3-(aminomethyl)-4-chloro-5-fluoro-N-thiophen-3-ylbenzenesulfonamide
CID 106070126
3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 81452712
4-chloro-N-ethyl-3-fluoro-N-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 81457684
4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide
CID 81457570
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
CID 106081584
4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 81451983
4-cyano-3-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 106833060

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide (CID 81450686) is 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NCc2ccsc2)cc(F)c1Cl.
What is the InChIKey of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The InChIKey is TWRKUFATNQNZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O2S2/c1-16-7-10-4-11(5-12(15)13(10)14)21(18,19)17-6-9-2-3-20-8-9/h2-5,8,16-17H,6-7H2,1H3.
What are the key properties of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide?
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide has a molecular weight of 348.85 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 81450686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).