N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide

C20H24FN3O5S — CID 132671348

IUPACN-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NC(C)c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C20H24FN3O5S/c1-14-6-11-18(24(26)27)13-19(14)23(30(3,28)29)12-4-5-20(25)22-15(2)16-7-9-17(21)10-8-16/h6-11,13,15H,4-5,12H2,1-3H3,(H,22,25)
InChIKeyZMKCJCDAAAPVLV-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.47
Rot. Bonds9

About N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide

N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide (PubChem CID 132671348) has the molecular formula C20H24FN3O5S and a molecular weight of 437.49 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
PubChem CID132671348
Molecular FormulaC20H24FN3O5S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NC(C)c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C20H24FN3O5S/c1-14-6-11-18(24(26)27)13-19(14)23(30(3,28)29)12-4-5-20(25)22-15(2)16-7-9-17(21)10-8-16/h6-11,13,15H,4-5,12H2,1-3H3,(H,22,25)
InChIKeyZMKCJCDAAAPVLV-UHFFFAOYSA-N
XLogP3.47
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.47
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

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 92685083
4-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190928
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 133230564
N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667262
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125044172
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165481
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133202122
4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165749
N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280872
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 125083696
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287837

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide (CID 132671348) is N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide is Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NC(C)c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The InChIKey is ZMKCJCDAAAPVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5S/c1-14-6-11-18(24(26)27)13-19(14)23(30(3,28)29)12-4-5-20(25)22-15(2)16-7-9-17(21)10-8-16/h6-11,13,15H,4-5,12H2,1-3H3,(H,22,25).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide has a molecular weight of 437.49 g/mol, XLogP of 3.47, 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-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide is sourced from PubChem (CID 132671348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).