N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide

C22H24N6O4S — CID 170760823

IUPACN-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)c1cc([N+](=O)[O-])ccc1Sc1nnnn1CCO
InChIInChI=1S/C22H24N6O4S/c29-13-12-27-22(24-25-26-27)33-20-11-10-18(28(31)32)14-19(20)21(30)23-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-11,14-15,29H,1-5,12-13H2,(H,23,30)
InChIKeyVOAPEQBSUMFSAF-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.02
Rot. Bonds8

About N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide

N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide (PubChem CID 170760823) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide
PubChem CID170760823
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC NameN-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)c1cc([N+](=O)[O-])ccc1Sc1nnnn1CCO
InChIInChI=1S/C22H24N6O4S/c29-13-12-27-22(24-25-26-27)33-20-11-10-18(28(31)32)14-19(20)21(30)23-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-11,14-15,29H,1-5,12-13H2,(H,23,30)
InChIKeyVOAPEQBSUMFSAF-UHFFFAOYSA-N
XLogP4.02
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
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

2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide
CID 170760752
N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170760797
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 170761664
N-(4-cyclohexylphenyl)-5-methylsulfonyl-2-(1-methyltetrazol-5-yl)sulfanylbenzamide
CID 170760740
N-[4-(1-methylcyclohexyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761395
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide
CID 170760809
N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761785
N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
CID 170761240
N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761229
2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide
CID 170761002
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

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide?
The IUPAC name of N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide (CID 170760823) is N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide.
What is the SMILES notation for N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide?
The canonical SMILES for N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide is O=C(Nc1ccc(C2CCCCC2)cc1)c1cc([N+](=O)[O-])ccc1Sc1nnnn1CCO.
What is the InChIKey of N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide?
The InChIKey is VOAPEQBSUMFSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c29-13-12-27-22(24-25-26-27)33-20-11-10-18(28(31)32)14-19(20)21(30)23-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-11,14-15,29H,1-5,12-13H2,(H,23,30).
What are the key properties of N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide?
N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide has a molecular weight of 468.54 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide is sourced from PubChem (CID 170760823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).