N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide

C20H25N3O5S — CID 132666078

IUPACN-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCCCCc1ccc(NC(=O)C(C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25N3O5S/c1-4-5-7-16-10-12-17(13-11-16)21-20(24)15(2)22(29(3,27)28)18-8-6-9-19(14-18)23(25)26/h6,8-15H,4-5,7H2,1-3H3,(H,21,24)
InChIKeyIQVGEYLKZBYLPE-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.73
Rot. Bonds9

About N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide

N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide (PubChem CID 132666078) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
PubChem CID132666078
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCCCCc1ccc(NC(=O)C(C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25N3O5S/c1-4-5-7-16-10-12-17(13-11-16)21-20(24)15(2)22(29(3,27)28)18-8-6-9-19(14-18)23(25)26/h6,8-15H,4-5,7H2,1-3H3,(H,21,24)
InChIKeyIQVGEYLKZBYLPE-UHFFFAOYSA-N
XLogP3.73
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.73
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-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132672419
N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666092
N-(4-butylphenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 132663587
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 100536111
N-[1-(4-ethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 133187797
2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 132666081
(2R)-N-(4-butylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2207210
(2S)-N-(4-ethylphenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 99132717
(2R)-N-(4-ethylphenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 99132716
N-(2,5-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132669452
N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132671364
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666622

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The IUPAC name of N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide (CID 132666078) is N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide.
What is the SMILES notation for N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The canonical SMILES for N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide is CCCCc1ccc(NC(=O)C(C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The InChIKey is IQVGEYLKZBYLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-4-5-7-16-10-12-17(13-11-16)21-20(24)15(2)22(29(3,27)28)18-8-6-9-19(14-18)23(25)26/h6,8-15H,4-5,7H2,1-3H3,(H,21,24).
What are the key properties of N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide has a molecular weight of 419.50 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide is sourced from PubChem (CID 132666078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).