2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide

C18H22N4O5S — CID 24818276

IUPAC2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide
SMILESCNc1ccc(S(=O)(=O)NCC(=O)NCCCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5S/c1-19-16-10-9-15(12-17(16)22(24)25)28(26,27)21-13-18(23)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,19,21H,5,8,11,13H2,1H3,(H,20,23)
InChIKeyNVNAZCGURYMNJM-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.66
Rot. Bonds10

About 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide

2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide (PubChem CID 24818276) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide
PubChem CID24818276
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide
SMILESCNc1ccc(S(=O)(=O)NCC(=O)NCCCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5S/c1-19-16-10-9-15(12-17(16)22(24)25)28(26,27)21-13-18(23)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,19,21H,5,8,11,13H2,1H3,(H,20,23)
InChIKeyNVNAZCGURYMNJM-UHFFFAOYSA-N
XLogP1.66
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1339985
N-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-N'-phenyloxamide
CID 2883755
4-{5-(4-nitrophenyl)-2-oxo-3-[(4-sulfamoylphenyl)amino]-2,5-dihydro-1H-pyrrol-1-yl}benzenesulfonamide
CID 3726862
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 15049733
N-(3-ethylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 129274483
N-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 129274491
N~2~-[(4-methylphenyl)sulfonyl]-N~1~-(3-nitrophenyl)glycinamide
CID 893116
CB29 (derivative 14)
CID 28020013
CB29 (derivative 19)
CID 17560769
CB29 (derivative 13)
CID 24661959
2-[Benzenesulfonyl-(3-nitro-phenyl)-amino]-N-(4-methyl-benzyl)-acetamide
CID 1016301
N-[4-(butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide
CID 2187430

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide (CID 24818276) is 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide is CNc1ccc(S(=O)(=O)NCC(=O)NCCCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide?
The InChIKey is NVNAZCGURYMNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-19-16-10-9-15(12-17(16)22(24)25)28(26,27)21-13-18(23)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,19,21H,5,8,11,13H2,1H3,(H,20,23).
What are the key properties of 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide?
2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide has a molecular weight of 406.46 g/mol, XLogP of 1.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 24818276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).