3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide

C19H21FN6O3S2 — CID 55608986

IUPAC3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(-n3nnnc3SC)c2)ccc1F
InChIInChI=1S/C19H21FN6O3S2/c1-4-25(5-2)31(28,29)17-11-13(9-10-16(17)20)18(27)21-14-7-6-8-15(12-14)26-19(30-3)22-23-24-26/h6-12H,4-5H2,1-3H3,(H,21,27)
InChIKeyTVHWMTVYJZHKPU-UHFFFAOYSA-N
MW464.55 g/mol
LogP2.81
Rot. Bonds8

About 3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide

3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide (PubChem CID 55608986) has the molecular formula C19H21FN6O3S2 and a molecular weight of 464.55 g/mol. Its IUPAC name is 3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
PubChem CID55608986
Molecular FormulaC19H21FN6O3S2
Molecular Weight464.55 g/mol
Exact Mass464.11
IUPAC Name3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(-n3nnnc3SC)c2)ccc1F
InChIInChI=1S/C19H21FN6O3S2/c1-4-25(5-2)31(28,29)17-11-13(9-10-16(17)20)18(27)21-14-7-6-8-15(12-14)26-19(30-3)22-23-24-26/h6-12H,4-5H2,1-3H3,(H,21,27)
InChIKeyTVHWMTVYJZHKPU-UHFFFAOYSA-N
XLogP2.81
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679670
4-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679629
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 51078036
3-[4-(diethylsulfamoyl)phenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]propanamide
CID 55609222
3-(dimethylamino)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679896
2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 38680986
2,5-difluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzenesulfonamide
CID 38771727
4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide
CID 39127432
3-[benzyl(ethyl)sulfamoyl]-N-(3-chlorophenyl)-4-fluorobenzamide
CID 4229430
3-(diethylsulfamoyl)-4-fluoro-N-(4-piperidin-1-ylphenyl)benzamide
CID 26654935
4-fluoro-2-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 55966320
3-(diethylsulfamoyl)-4-fluoro-N-(4-propan-2-ylphenyl)benzamide
CID 4055507

Frequently Asked Questions

What is the IUPAC name of 3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide?
The IUPAC name of 3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide (CID 55608986) is 3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide?
The canonical SMILES for 3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide is CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(-n3nnnc3SC)c2)ccc1F.
What is the InChIKey of 3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide?
The InChIKey is TVHWMTVYJZHKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3S2/c1-4-25(5-2)31(28,29)17-11-13(9-10-16(17)20)18(27)21-14-7-6-8-15(12-14)26-19(30-3)22-23-24-26/h6-12H,4-5H2,1-3H3,(H,21,27).
What are the key properties of 3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide?
3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide has a molecular weight of 464.55 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylsulfamoyl)-4-fluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide is sourced from PubChem (CID 55608986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).