N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

C19H23N3O5S — CID 43897403

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCc1ccc(C(C)NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1C
InChIInChI=1S/C19H23N3O5S/c1-13-8-9-16(10-14(13)2)15(3)20-19(23)12-21(28(4,26)27)17-6-5-7-18(11-17)22(24)25/h5-11,15H,12H2,1-4H3,(H,20,23)
InChIKeyPHLJSLHFTJIWBT-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.86
Rot. Bonds7

About N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (PubChem CID 43897403) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
PubChem CID43897403
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCc1ccc(C(C)NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1C
InChIInChI=1S/C19H23N3O5S/c1-13-8-9-16(10-14(13)2)15(3)20-19(23)12-21(28(4,26)27)17-6-5-7-18(11-17)22(24)25/h5-11,15H,12H2,1-4H3,(H,20,23)
InChIKeyPHLJSLHFTJIWBT-UHFFFAOYSA-N
XLogP2.86
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.86
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-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188208
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 125042774
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43895310
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897371
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 28632707
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 43895867
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
CID 75627878
N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667262
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43895591
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898693
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30252772
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43899195

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (CID 43897403) is N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is Cc1ccc(C(C)NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The InChIKey is PHLJSLHFTJIWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-13-8-9-16(10-14(13)2)15(3)20-19(23)12-21(28(4,26)27)17-6-5-7-18(11-17)22(24)25/h5-11,15H,12H2,1-4H3,(H,20,23).
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide has a molecular weight of 405.48 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 43897403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).