2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide

C24H25N3O7S2 — CID 43893304

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
SMILESCCC(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H25N3O7S2/c1-3-23(18-12-14-21(15-13-18)35(2,31)32)25-24(28)17-26(19-8-7-9-20(16-19)27(29)30)36(33,34)22-10-5-4-6-11-22/h4-16,23H,3,17H2,1-2H3,(H,25,28)
InChIKeyMAWSEGDVQKMMOP-UHFFFAOYSA-N
MW531.61 g/mol
LogP3.46
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide (PubChem CID 43893304) has the molecular formula C24H25N3O7S2 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
PubChem CID43893304
Molecular FormulaC24H25N3O7S2
Molecular Weight531.61 g/mol
Exact Mass531.11
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
SMILESCCC(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H25N3O7S2/c1-3-23(18-12-14-21(15-13-18)35(2,31)32)25-24(28)17-26(19-8-7-9-20(16-19)27(29)30)36(33,34)22-10-5-4-6-11-22/h4-16,23H,3,17H2,1-2H3,(H,25,28)
InChIKeyMAWSEGDVQKMMOP-UHFFFAOYSA-N
XLogP3.46
TPSA143.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 100557386
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902163
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(1-phenylpropyl)acetamide
CID 43902172
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-pentan-2-yl]acetamide
CID 2205189
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2261978
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100562533
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133164974
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide
CID 43891787
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30209824
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30209831
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43892569

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide (CID 43893304) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide is CCC(NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide?
The InChIKey is MAWSEGDVQKMMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7S2/c1-3-23(18-12-14-21(15-13-18)35(2,31)32)25-24(28)17-26(19-8-7-9-20(16-19)27(29)30)36(33,34)22-10-5-4-6-11-22/h4-16,23H,3,17H2,1-2H3,(H,25,28).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide has a molecular weight of 531.61 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide is sourced from PubChem (CID 43893304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).