1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide

C16H19ClFN3O2S2 — CID 32773339

IUPAC1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide
SMILESCN(Cc1c(F)cccc1Cl)Cn1cc(S(=O)(=O)N(C)C)ccc1=S
InChIInChI=1S/C16H19ClFN3O2S2/c1-19(2)25(22,23)12-7-8-16(24)21(9-12)11-20(3)10-13-14(17)5-4-6-15(13)18/h4-9H,10-11H2,1-3H3
InChIKeyVBUFQNFCZRIHLF-UHFFFAOYSA-N
MW403.93 g/mol
LogP3.35
Rot. Bonds6

About 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide

1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide (PubChem CID 32773339) has the molecular formula C16H19ClFN3O2S2 and a molecular weight of 403.93 g/mol. Its IUPAC name is 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide.

Molecular Properties

Compound Name1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide
PubChem CID32773339
Molecular FormulaC16H19ClFN3O2S2
Molecular Weight403.93 g/mol
Exact Mass403.06
IUPAC Name1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide
SMILESCN(Cc1c(F)cccc1Cl)Cn1cc(S(=O)(=O)N(C)C)ccc1=S
InChIInChI=1S/C16H19ClFN3O2S2/c1-19(2)25(22,23)12-7-8-16(24)21(9-12)11-20(3)10-13-14(17)5-4-6-15(13)18/h4-9H,10-11H2,1-3H3
InChIKeyVBUFQNFCZRIHLF-UHFFFAOYSA-N
XLogP3.35
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61127332
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyridine-4-sulfonamide
CID 61050922
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,1,3-trimethylpyrazole-4-sulfonamide
CID 55731451
2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 18125918
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 62333927
3-chloro-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 697776
2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione
CID 9243957
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylethanesulfonamide
CID 107650651
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chlorophenyl)sulfonyl-N-methylacetamide
CID 34391326
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
1-[(2-chloro-4-fluorophenyl)methyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide
CID 24527575
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 18080162

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide?
The IUPAC name of 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide (CID 32773339) is 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide.
What is the SMILES notation for 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide?
The canonical SMILES for 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide is CN(Cc1c(F)cccc1Cl)Cn1cc(S(=O)(=O)N(C)C)ccc1=S.
What is the InChIKey of 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide?
The InChIKey is VBUFQNFCZRIHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O2S2/c1-19(2)25(22,23)12-7-8-16(24)21(9-12)11-20(3)10-13-14(17)5-4-6-15(13)18/h4-9H,10-11H2,1-3H3.
What are the key properties of 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide?
1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide has a molecular weight of 403.93 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide is sourced from PubChem (CID 32773339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).