2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide

C16H20N6O4S — CID 46639292

IUPAC2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnnn2C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N6O4S/c1-26-12-7-8-13(14(9-12)22(24)25)17-15(23)10-27-16-18-19-20-21(16)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,17,23)
InChIKeyHFDWSHKZENPNFI-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.83
Rot. Bonds7

About 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 46639292) has the molecular formula C16H20N6O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID46639292
Molecular FormulaC16H20N6O4S
Molecular Weight392.44 g/mol
Exact Mass392.13
IUPAC Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnnn2C2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N6O4S/c1-26-12-7-8-13(14(9-12)22(24)25)17-15(23)10-27-16-18-19-20-21(16)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,17,23)
InChIKeyHFDWSHKZENPNFI-UHFFFAOYSA-N
XLogP2.83
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.83
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

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 26388946
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 7492264
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 644723
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 18098914
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 18874148
methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate
CID 56535103
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 3228988
N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 23770323
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 55432169
N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 2837465
2-[cyclohexyl(methyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4879335
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 51244829

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide (CID 46639292) is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CSc2nnnn2C2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is HFDWSHKZENPNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4S/c1-26-12-7-8-13(14(9-12)22(24)25)17-15(23)10-27-16-18-19-20-21(16)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,17,23).
What are the key properties of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 392.44 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 46639292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).