(1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

C17H16FN5O4S — CID 39967260

IUPAC(1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C17H16FN5O4S/c1-22(2)28(25,26)13-8-9-15(18)14(10-13)17(24)27-11-16-19-20-21-23(16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyBTEVCOSFMWNYEF-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.41
Rot. Bonds6

About (1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

(1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 39967260) has the molecular formula C17H16FN5O4S and a molecular weight of 405.41 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID39967260
Molecular FormulaC17H16FN5O4S
Molecular Weight405.41 g/mol
Exact Mass405.09
IUPAC Name(1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C17H16FN5O4S/c1-22(2)28(25,26)13-8-9-15(18)14(10-13)17(24)27-11-16-19-20-21-23(16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyBTEVCOSFMWNYEF-UHFFFAOYSA-N
XLogP1.41
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-phenyl-1,3-oxazol-2-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976353
[2-(N-methylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976405
2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976393
(1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 27695483
(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976380
cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976390
(1-phenyltetrazol-5-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate
CID 38910486
(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
CID 27687882
N,N-dimethyl-6-oxo-1-[(1-phenyltetrazol-5-yl)methyl]pyridine-3-sulfonamide
CID 26963100
4-fluoro-N,N-dimethyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 27243877
pyridin-2-ylmethyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 25311392
(5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976209

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 39967260) is (1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is CN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nnnn2-c2ccccc2)c1.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is BTEVCOSFMWNYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O4S/c1-22(2)28(25,26)13-8-9-15(18)14(10-13)17(24)27-11-16-19-20-21-23(16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of (1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
(1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 405.41 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 39967260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).