N-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide

C16H16ClN3O6S — CID 42938919

IUPACN-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)Oc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN3O6S/c1-9-3-4-11(17)7-13(9)19-16(21)10(2)26-15-6-5-12(27(18,24)25)8-14(15)20(22)23/h3-8,10H,1-2H3,(H,19,21)(H2,18,24,25)
InChIKeyAJRMJJKVVCRLGH-UHFFFAOYSA-N
MW413.84 g/mol
LogP2.61
Rot. Bonds6

About N-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide

N-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide (PubChem CID 42938919) has the molecular formula C16H16ClN3O6S and a molecular weight of 413.84 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide
PubChem CID42938919
Molecular FormulaC16H16ClN3O6S
Molecular Weight413.84 g/mol
Exact Mass413.04
IUPAC NameN-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)Oc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN3O6S/c1-9-3-4-11(17)7-13(9)19-16(21)10(2)26-15-6-5-12(27(18,24)25)8-14(15)20(22)23/h3-8,10H,1-2H3,(H,19,21)(H2,18,24,25)
InChIKeyAJRMJJKVVCRLGH-UHFFFAOYSA-N
XLogP2.61
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358
(2R)-N-(4-bromophenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide
CID 25467195
(2R)-2-(4-chloro-2-methylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 1294665
(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689
(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 8569313
2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide
CID 4158916
methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003263
(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7990835
(2S)-N-(4-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8562600
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
(2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid
CID 119369892
(2S)-2-(2-bromo-4-fluorophenoxy)-N-(5-chloro-2-methylphenyl)propanamide
CID 8728791

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide (CID 42938919) is N-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide is Cc1ccc(Cl)cc1NC(=O)C(C)Oc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide?
The InChIKey is AJRMJJKVVCRLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O6S/c1-9-3-4-11(17)7-13(9)19-16(21)10(2)26-15-6-5-12(27(18,24)25)8-14(15)20(22)23/h3-8,10H,1-2H3,(H,19,21)(H2,18,24,25).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide?
N-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide has a molecular weight of 413.84 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-(2-nitro-4-sulfamoylphenoxy)propanamide is sourced from PubChem (CID 42938919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).