N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide

C15H11ClN6O3S — CID 170760850

IUPACN-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
SMILESCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H11ClN6O3S/c1-21-15(18-19-20-21)26-13-6-5-11(22(24)25)8-12(13)14(23)17-10-4-2-3-9(16)7-10/h2-8H,1H3,(H,17,23)
InChIKeyPLDUNUCIGRRDJS-UHFFFAOYSA-N
MW390.81 g/mol
LogP3.18
Rot. Bonds5

About N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide

N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide (PubChem CID 170760850) has the molecular formula C15H11ClN6O3S and a molecular weight of 390.81 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
PubChem CID170760850
Molecular FormulaC15H11ClN6O3S
Molecular Weight390.81 g/mol
Exact Mass390.03
IUPAC NameN-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
SMILESCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H11ClN6O3S/c1-21-15(18-19-20-21)26-13-6-5-11(22(24)25)8-12(13)14(23)17-10-4-2-3-9(16)7-10/h2-8H,1H3,(H,17,23)
InChIKeyPLDUNUCIGRRDJS-UHFFFAOYSA-N
XLogP3.18
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761785
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 170761664
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
N-[4-(1-methylcyclohexyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761395
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-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide
CID 170760809
methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate
CID 4843599
N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761380
ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]thiophene-2-carboxylate
CID 2120494
N-[3-fluoro-5-(trifluoromethylsulfanyl)-2-pyridinyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761814
2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide
CID 170761002

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The IUPAC name of N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide (CID 170760850) is N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide is Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The InChIKey is PLDUNUCIGRRDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN6O3S/c1-21-15(18-19-20-21)26-13-6-5-11(22(24)25)8-12(13)14(23)17-10-4-2-3-9(16)7-10/h2-8H,1H3,(H,17,23).
What are the key properties of N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide has a molecular weight of 390.81 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide is sourced from PubChem (CID 170760850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).