N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide

C18H20FN3O5S — CID 132663488

IUPACN-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)NCc1ccc(F)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C18H20FN3O5S/c1-3-17(18(23)20-12-13-7-9-14(19)10-8-13)21(28(2,26)27)15-5-4-6-16(11-15)22(24)25/h4-11,17H,3,12H2,1-2H3,(H,20,23)
InChIKeyYBKBTQCVDPXHNG-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.59
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide

N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide (PubChem CID 132663488) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
PubChem CID132663488
Molecular FormulaC18H20FN3O5S
Molecular Weight409.44 g/mol
Exact Mass409.11
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)NCc1ccc(F)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C18H20FN3O5S/c1-3-17(18(23)20-12-13-7-9-14(19)10-8-13)21(28(2,26)27)15-5-4-6-16(11-15)22(24)25/h4-11,17H,3,12H2,1-2H3,(H,20,23)
InChIKeyYBKBTQCVDPXHNG-UHFFFAOYSA-N
XLogP2.59
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.59
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

(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100622519
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 28574038
N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667259
N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670537
N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132662566
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166003
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 100536111
2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53284156
(2R)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 100580298
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166157
N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670706
N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282957

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide (CID 132663488) is N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide is CCC(C(=O)NCc1ccc(F)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The InChIKey is YBKBTQCVDPXHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c1-3-17(18(23)20-12-13-7-9-14(19)10-8-13)21(28(2,26)27)15-5-4-6-16(11-15)22(24)25/h4-11,17H,3,12H2,1-2H3,(H,20,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide has a molecular weight of 409.44 g/mol, XLogP of 2.59, 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-(N-methylsulfonyl-3-nitroanilino)butanamide is sourced from PubChem (CID 132663488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).