N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide

C20H19FN4O6S — CID 4831855

IUPACN-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide
SMILESO=C(CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)NCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4O6S/c21-15-5-3-14(4-6-15)11-23-20(26)13-24-32(29,30)17-7-8-18(19(10-17)25(27)28)22-12-16-2-1-9-31-16/h1-10,22,24H,11-13H2,(H,23,26)
InChIKeyUYHSALRKANBVMX-UHFFFAOYSA-N
MW462.46 g/mol
LogP2.53
Rot. Bonds10

About N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide

N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide (PubChem CID 4831855) has the molecular formula C20H19FN4O6S and a molecular weight of 462.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide
PubChem CID4831855
Molecular FormulaC20H19FN4O6S
Molecular Weight462.46 g/mol
Exact Mass462.10
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide
SMILESO=C(CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)NCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4O6S/c21-15-5-3-14(4-6-15)11-23-20(26)13-24-32(29,30)17-7-8-18(19(10-17)25(27)28)22-12-16-2-1-9-31-16/h1-10,22,24H,11-13H2,(H,23,26)
InChIKeyUYHSALRKANBVMX-UHFFFAOYSA-N
XLogP2.53
TPSA143.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 7063211
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
(2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 16961726
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 42985385
N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide
CID 9011238
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)acetamide
CID 38254473
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 5016410
4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311289
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2418521
2-(4-fluoro-5-methoxy-2-nitroanilino)-N-(furan-2-ylmethyl)acetamide
CID 75379407
N-(furan-2-ylmethyl)-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetamide
CID 86989267
N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
CID 9032795

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide (CID 4831855) is N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide is O=C(CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
The InChIKey is UYHSALRKANBVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O6S/c21-15-5-3-14(4-6-15)11-23-20(26)13-24-32(29,30)17-7-8-18(19(10-17)25(27)28)22-12-16-2-1-9-31-16/h1-10,22,24H,11-13H2,(H,23,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide?
N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide has a molecular weight of 462.46 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide is sourced from PubChem (CID 4831855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).