N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide

C19H17F2N7O3S — CID 170761380

IUPACN-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
SMILESCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1c(F)cc(N2CCCC2)cc1F
InChIInChI=1S/C19H17F2N7O3S/c1-26-19(23-24-25-26)32-16-5-4-11(28(30)31)8-13(16)18(29)22-17-14(20)9-12(10-15(17)21)27-6-2-3-7-27/h4-5,8-10H,2-3,6-7H2,1H3,(H,22,29)
InChIKeyLZRYFZJUCOGECG-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.40
Rot. Bonds6

About N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide

N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide (PubChem CID 170761380) has the molecular formula C19H17F2N7O3S and a molecular weight of 461.45 g/mol. Its IUPAC name is N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
PubChem CID170761380
Molecular FormulaC19H17F2N7O3S
Molecular Weight461.45 g/mol
Exact Mass461.11
IUPAC NameN-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
SMILESCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1c(F)cc(N2CCCC2)cc1F
InChIInChI=1S/C19H17F2N7O3S/c1-26-19(23-24-25-26)32-16-5-4-11(28(30)31)8-13(16)18(29)22-17-14(20)9-12(10-15(17)21)27-6-2-3-7-27/h4-5,8-10H,2-3,6-7H2,1H3,(H,22,29)
InChIKeyLZRYFZJUCOGECG-UHFFFAOYSA-N
XLogP3.40
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761229
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 170761664
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide
CID 170760809
2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide
CID 170761002
N-[4-(1-methylcyclohexyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761395
N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170760850
N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761814
N-(4-imidazol-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761844
N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761785
methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate
CID 4843599
N-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761821
ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]thiophene-2-carboxylate
CID 2120494

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The IUPAC name of N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide (CID 170761380) is N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide.
What is the SMILES notation for N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The canonical SMILES for N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide is Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1c(F)cc(N2CCCC2)cc1F.
What is the InChIKey of N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The InChIKey is LZRYFZJUCOGECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N7O3S/c1-26-19(23-24-25-26)32-16-5-4-11(28(30)31)8-13(16)18(29)22-17-14(20)9-12(10-15(17)21)27-6-2-3-7-27/h4-5,8-10H,2-3,6-7H2,1H3,(H,22,29).
What are the key properties of N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide has a molecular weight of 461.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide is sourced from PubChem (CID 170761380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).