N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide

C19H22FN3O5S — CID 132667262

IUPACN-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCC(NC(=O)CCCN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O5S/c1-14(15-8-10-16(20)11-9-15)21-19(24)7-4-12-22(29(2,27)28)17-5-3-6-18(13-17)23(25)26/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,21,24)
InChIKeyDPXYIFZXZFRJIK-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.16
Rot. Bonds9

About N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide

N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide (PubChem CID 132667262) has the molecular formula C19H22FN3O5S and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
PubChem CID132667262
Molecular FormulaC19H22FN3O5S
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCC(NC(=O)CCCN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O5S/c1-14(15-8-10-16(20)11-9-15)21-19(24)7-4-12-22(29(2,27)28)17-5-3-6-18(13-17)23(25)26/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,21,24)
InChIKeyDPXYIFZXZFRJIK-UHFFFAOYSA-N
XLogP3.16
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.16
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-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100571535
N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132671348
N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286813
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287618
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133202570
4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131737
4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172594
N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 43897403
N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 99132434
4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53286904
2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188208
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 100500032

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide (CID 132667262) is N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide is CC(NC(=O)CCCN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide?
The InChIKey is DPXYIFZXZFRJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5S/c1-14(15-8-10-16(20)11-9-15)21-19(24)7-4-12-22(29(2,27)28)17-5-3-6-18(13-17)23(25)26/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,21,24).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide?
N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide has a molecular weight of 423.47 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide is sourced from PubChem (CID 132667262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).