2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide

C17H16N6O4S — CID 5027055

IUPAC2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide
SMILESCOc1ccc(-n2nnnc2SC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N6O4S/c1-11(16(24)18-12-4-3-5-14(10-12)23(25)26)28-17-19-20-21-22(17)13-6-8-15(27-2)9-7-13/h3-11H,1-2H3,(H,18,24)
InChIKeyILXJEXAUSWRHOB-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.70
Rot. Bonds7

About 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide

2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide (PubChem CID 5027055) has the molecular formula C17H16N6O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide
PubChem CID5027055
Molecular FormulaC17H16N6O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide
SMILESCOc1ccc(-n2nnnc2SC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N6O4S/c1-11(16(24)18-12-4-3-5-14(10-12)23(25)26)28-17-19-20-21-22(17)13-6-8-15(27-2)9-7-13/h3-11H,1-2H3,(H,18,24)
InChIKeyILXJEXAUSWRHOB-UHFFFAOYSA-N
XLogP2.70
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.70
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

(2S)-N-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464728
(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 2618654
(2R)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2087881
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 18289109
(2R)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464589
(2S)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464587
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51244965
N-[3-[5-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyltetrazol-1-yl]phenyl]acetamide
CID 55571400
N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500522
(2S)-1-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7863785
(2S)-N-(2-cyanophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2618684
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51258543

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide (CID 5027055) is 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide is COc1ccc(-n2nnnc2SC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide?
The InChIKey is ILXJEXAUSWRHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4S/c1-11(16(24)18-12-4-3-5-14(10-12)23(25)26)28-17-19-20-21-22(17)13-6-8-15(27-2)9-7-13/h3-11H,1-2H3,(H,18,24).
What are the key properties of 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide?
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide has a molecular weight of 400.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 5027055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).