N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide

C20H25N3O5S — CID 132666092

IUPACN-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCc1ccc(CCCNC(=O)C(C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25N3O5S/c1-15-9-11-17(12-10-15)6-5-13-21-20(24)16(2)22(29(3,27)28)18-7-4-8-19(14-18)23(25)26/h4,7-12,14,16H,5-6,13H2,1-3H3,(H,21,24)
InChIKeySNYGCNKELYYOOU-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.81
Rot. Bonds9

About N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide

N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide (PubChem CID 132666092) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
PubChem CID132666092
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
SMILESCc1ccc(CCCNC(=O)C(C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H25N3O5S/c1-15-9-11-17(12-10-15)6-5-13-21-20(24)16(2)22(29(3,27)28)18-7-4-8-19(14-18)23(25)26/h4,7-12,14,16H,5-6,13H2,1-3H3,(H,21,24)
InChIKeySNYGCNKELYYOOU-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-butylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666078
N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132671364
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 100536111
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]propanamide
CID 132672824
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]propanamide
CID 132661818
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666622
N-[1-(4-ethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 133187797
N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132672419
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide
CID 132667096
N-[3-(3-methoxyphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132662384
2-(N-methylsulfonyl-3-nitroanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166283
(2R)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 7297206

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The IUPAC name of N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide (CID 132666092) is N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide.
What is the SMILES notation for N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The canonical SMILES for N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide is Cc1ccc(CCCNC(=O)C(C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
The InChIKey is SNYGCNKELYYOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-15-9-11-17(12-10-15)6-5-13-21-20(24)16(2)22(29(3,27)28)18-7-4-8-19(14-18)23(25)26/h4,7-12,14,16H,5-6,13H2,1-3H3,(H,21,24).
What are the key properties of N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide?
N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide has a molecular weight of 419.50 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylphenyl)propyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide is sourced from PubChem (CID 132666092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).