2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide

C25H27N3O6S — CID 100557386

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1
InChIInChI=1S/C25H27N3O6S/c1-4-23(19-13-14-24(34-3)18(2)15-19)26-25(29)17-27(20-9-8-10-21(16-20)28(30)31)35(32,33)22-11-6-5-7-12-22/h5-16,23H,4,17H2,1-3H3,(H,26,29)/t23-/m0/s1
InChIKeyWDHLZASFUBLSEI-QHCPKHFHSA-N
MW497.57 g/mol
LogP4.37
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide (PubChem CID 100557386) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
PubChem CID100557386
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1
InChIInChI=1S/C25H27N3O6S/c1-4-23(19-13-14-24(34-3)18(2)15-19)26-25(29)17-27(20-9-8-10-21(16-20)28(30)31)35(32,33)22-11-6-5-7-12-22/h5-16,23H,4,17H2,1-3H3,(H,26,29)/t23-/m0/s1
InChIKeyWDHLZASFUBLSEI-QHCPKHFHSA-N
XLogP4.37
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(benzenesulfonyl)anilino]-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133185850
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43893304
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 133251991
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133210176
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133228876
2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)-N-(1-phenylpropyl)acetamide
CID 43900475
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 125057942
N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 100754383
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 133184398
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902163
2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133262289
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]acetamide
CID 43894556

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide (CID 100557386) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide is CC[C@H](NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide?
The InChIKey is WDHLZASFUBLSEI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-4-23(19-13-14-24(34-3)18(2)15-19)26-25(29)17-27(20-9-8-10-21(16-20)28(30)31)35(32,33)22-11-6-5-7-12-22/h5-16,23H,4,17H2,1-3H3,(H,26,29)/t23-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide has a molecular weight of 497.57 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide is sourced from PubChem (CID 100557386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).