N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide

C16H16FN3O5S — CID 53280872

IUPACN-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C16H16FN3O5S/c1-11-3-8-14(20(22)23)9-15(11)19(26(2,24)25)10-16(21)18-13-6-4-12(17)5-7-13/h3-9H,10H2,1-2H3,(H,18,21)
InChIKeyQZIJJXSDCAQYNK-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.45
Rot. Bonds6

About N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide

N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide (PubChem CID 53280872) has the molecular formula C16H16FN3O5S and a molecular weight of 381.39 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
PubChem CID53280872
Molecular FormulaC16H16FN3O5S
Molecular Weight381.39 g/mol
Exact Mass381.08
IUPAC NameN-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C16H16FN3O5S/c1-11-3-8-14(20(22)23)9-15(11)19(26(2,24)25)10-16(21)18-13-6-4-12(17)5-7-13/h3-9H,10H2,1-2H3,(H,18,21)
InChIKeyQZIJJXSDCAQYNK-UHFFFAOYSA-N
XLogP2.45
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(4-iodophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2199663
2-(2-methyl-N-methylsulfonylanilino)-N-(4-nitrophenyl)acetamide
CID 2874689
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 19061940
N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2948916
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30254605
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 1338023
2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 53282470
N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280945
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100553935
N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132671348
2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132681324
(2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047683

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide (CID 53280872) is N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The InChIKey is QZIJJXSDCAQYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O5S/c1-11-3-8-14(20(22)23)9-15(11)19(26(2,24)25)10-16(21)18-13-6-4-12(17)5-7-13/h3-9H,10H2,1-2H3,(H,18,21).
What are the key properties of N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide has a molecular weight of 381.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide is sourced from PubChem (CID 53280872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).