N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide

C21H21N7O3S — CID 170761229

IUPACN-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
SMILESCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(N2CC3(CCC3)C2)cc1
InChIInChI=1S/C21H21N7O3S/c1-26-20(23-24-25-26)32-18-8-7-16(28(30)31)11-17(18)19(29)22-14-3-5-15(6-4-14)27-12-21(13-27)9-2-10-21/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,29)
InChIKeyYMMMXRCDKLBCEA-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.51
Rot. Bonds6

About N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide

N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide (PubChem CID 170761229) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
PubChem CID170761229
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC NameN-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
SMILESCn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(N2CC3(CCC3)C2)cc1
InChIInChI=1S/C21H21N7O3S/c1-26-20(23-24-25-26)32-18-8-7-16(28(30)31)11-17(18)19(29)22-14-3-5-15(6-4-14)27-12-21(13-27)9-2-10-21/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,29)
InChIKeyYMMMXRCDKLBCEA-UHFFFAOYSA-N
XLogP3.51
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 170761664
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
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide
CID 170760809
N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170760850
N-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761821
methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate
CID 4843599
N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide
CID 170760823
methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate
CID 170761256
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-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The IUPAC name of N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide (CID 170761229) is N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide.
What is the SMILES notation for N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The canonical SMILES for N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide is Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(N2CC3(CCC3)C2)cc1.
What is the InChIKey of N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
The InChIKey is YMMMXRCDKLBCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-26-20(23-24-25-26)32-18-8-7-16(28(30)31)11-17(18)19(29)22-14-3-5-15(6-4-14)27-12-21(13-27)9-2-10-21/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,29).
What are the key properties of N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide?
N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide has a molecular weight of 451.51 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide is sourced from PubChem (CID 170761229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).