2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

C21H24N6O4S — CID 4780659

IUPAC2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCCCCc1ccc(-n2nnnc2SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C21H24N6O4S/c1-4-5-6-15-7-9-16(10-8-15)26-21(23-24-25-26)32-13-20(28)22-17-12-19(31-3)18(27(29)30)11-14(17)2/h7-12H,4-6,13H2,1-3H3,(H,22,28)
InChIKeySCTGYDUKKWCMBR-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.96
Rot. Bonds10

About 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (PubChem CID 4780659) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
PubChem CID4780659
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC Name2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCCCCc1ccc(-n2nnnc2SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C21H24N6O4S/c1-4-5-6-15-7-9-16(10-8-15)26-21(23-24-25-26)32-13-20(28)22-17-12-19(31-3)18(27(29)30)11-14(17)2/h7-12H,4-6,13H2,1-3H3,(H,22,28)
InChIKeySCTGYDUKKWCMBR-UHFFFAOYSA-N
XLogP3.96
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (CID 4780659) is 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is CCCCc1ccc(-n2nnnc2SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The InChIKey is SCTGYDUKKWCMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-4-5-6-15-7-9-16(10-8-15)26-21(23-24-25-26)32-13-20(28)22-17-12-19(31-3)18(27(29)30)11-14(17)2/h7-12H,4-6,13H2,1-3H3,(H,22,28).
What are the key properties of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide has a molecular weight of 456.53 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 4780659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).