N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide

C19H22FN3O5S — CID 132667259

IUPACN-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
SMILESCCC(C(=O)NCc1ccc(F)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C19H22FN3O5S/c1-4-17(19(24)21-12-14-6-8-15(20)9-7-14)22(29(3,27)28)18-11-16(23(25)26)10-5-13(18)2/h5-11,17H,4,12H2,1-3H3,(H,21,24)
InChIKeyZBQUGDUVIGNBNB-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.90
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide

N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide (PubChem CID 132667259) has the molecular formula C19H22FN3O5S and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
PubChem CID132667259
Molecular FormulaC19H22FN3O5S
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
SMILESCCC(C(=O)NCc1ccc(F)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C19H22FN3O5S/c1-4-17(19(24)21-12-14-6-8-15(20)9-7-14)22(29(3,27)28)18-11-16(23(25)26)10-5-13(18)2/h5-11,17H,4,12H2,1-3H3,(H,21,24)
InChIKeyZBQUGDUVIGNBNB-UHFFFAOYSA-N
XLogP2.90
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.90
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

2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132659636
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 133229003
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133190375
(2S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 125048901
N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 133161030
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 133190520
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide
CID 132666046
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
CID 100712948
N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132674254
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132670506
N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667812

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide (CID 132667259) is N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide is CCC(C(=O)NCc1ccc(F)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The InChIKey is ZBQUGDUVIGNBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5S/c1-4-17(19(24)21-12-14-6-8-15(20)9-7-14)22(29(3,27)28)18-11-16(23(25)26)10-5-13(18)2/h5-11,17H,4,12H2,1-3H3,(H,21,24).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide has a molecular weight of 423.47 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide is sourced from PubChem (CID 132667259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).