N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide

C15H9F4N7O3S2 — CID 170761814

IUPACN-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
SMILESCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ncc(SC(F)(F)F)cc1F
InChIInChI=1S/C15H9F4N7O3S2/c1-25-14(22-23-24-25)30-11-3-2-7(26(28)29)4-9(11)13(27)21-12-10(16)5-8(6-20-12)31-15(17,18)19/h2-6H,1H3,(H,20,21,27)
InChIKeyZQVDIFKYOXWPAG-UHFFFAOYSA-N
MW475.41 g/mol
LogP3.67
Rot. Bonds6

About N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide

N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide (PubChem CID 170761814) has the molecular formula C15H9F4N7O3S2 and a molecular weight of 475.41 g/mol. Its IUPAC name is N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
PubChem CID170761814
Molecular FormulaC15H9F4N7O3S2
Molecular Weight475.41 g/mol
Exact Mass475.01
IUPAC NameN-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
SMILESCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ncc(SC(F)(F)F)cc1F
InChIInChI=1S/C15H9F4N7O3S2/c1-25-14(22-23-24-25)30-11-3-2-7(26(28)29)4-9(11)13(27)21-12-10(16)5-8(6-20-12)31-15(17,18)19/h2-6H,1H3,(H,20,21,27)
InChIKeyZQVDIFKYOXWPAG-UHFFFAOYSA-N
XLogP3.67
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761380
N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761785
N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170760850
2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide
CID 170760752
2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide
CID 170761002
methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate
CID 4843599
N-[4-(1-methylcyclohexyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761395
N-(4-imidazol-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761844
N-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761821
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 170761664
ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]thiophene-2-carboxylate
CID 2120494
N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761229

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The IUPAC name of N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide (CID 170761814) is N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide.
What is the SMILES notation for N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The canonical SMILES for N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide is Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ncc(SC(F)(F)F)cc1F.
What is the InChIKey of N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The InChIKey is ZQVDIFKYOXWPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N7O3S2/c1-25-14(22-23-24-25)30-11-3-2-7(26(28)29)4-9(11)13(27)21-12-10(16)5-8(6-20-12)31-15(17,18)19/h2-6H,1H3,(H,20,21,27).
What are the key properties of N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide has a molecular weight of 475.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide is sourced from PubChem (CID 170761814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).