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

C17H22N6O4S — CID 46646680

IUPAC2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nnnn1C1CCCCC1
InChIInChI=1S/C17H22N6O4S/c1-11(28-17-19-20-21-22(17)12-6-4-3-5-7-12)16(24)18-14-10-13(23(25)26)8-9-15(14)27-2/h8-12H,3-7H2,1-2H3,(H,18,24)
InChIKeyDLEMXNQHFSAXNQ-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.21
Rot. Bonds7

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

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 46646680) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID46646680
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nnnn1C1CCCCC1
InChIInChI=1S/C17H22N6O4S/c1-11(28-17-19-20-21-22(17)12-6-4-3-5-7-12)16(24)18-14-10-13(23(25)26)8-9-15(14)27-2/h8-12H,3-7H2,1-2H3,(H,18,24)
InChIKeyDLEMXNQHFSAXNQ-UHFFFAOYSA-N
XLogP3.21
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.21
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-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 51258636
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51258543
N-(3-chloro-4-methoxyphenyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 24519135
(2S)-2-[[4-cyclopentyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2377010
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51244965
N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46609151
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2,5-dichlorophenyl)propanamide
CID 46639260
N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 17420061
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2,4-difluorophenyl)propanamide
CID 51244912
N-(2-cyanophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 46642061
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2661086

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide (CID 46646680) is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nnnn1C1CCCCC1.
What is the InChIKey of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is DLEMXNQHFSAXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4S/c1-11(28-17-19-20-21-22(17)12-6-4-3-5-7-12)16(24)18-14-10-13(23(25)26)8-9-15(14)27-2/h8-12H,3-7H2,1-2H3,(H,18,24).
What are the key properties of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 406.47 g/mol, XLogP of 3.21, 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-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 46646680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).