2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide

C19H23N3O5S — CID 100562533

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@H](C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H23N3O5S/c1-14(2)15(3)20-19(23)13-21(16-8-7-9-17(12-16)22(24)25)28(26,27)18-10-5-4-6-11-18/h4-12,14-15H,13H2,1-3H3,(H,20,23)/t15-/m1/s1
InChIKeyPNSAHBNGRLIYQA-OAHLLOKOSA-N
MW405.48 g/mol
LogP2.95
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide (PubChem CID 100562533) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide
PubChem CID100562533
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@H](C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H23N3O5S/c1-14(2)15(3)20-19(23)13-21(16-8-7-9-17(12-16)22(24)25)28(26,27)18-10-5-4-6-11-18/h4-12,14-15H,13H2,1-3H3,(H,20,23)/t15-/m1/s1
InChIKeyPNSAHBNGRLIYQA-OAHLLOKOSA-N
XLogP2.95
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.95
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-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2261978
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-pentan-2-yl]acetamide
CID 2205189
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide
CID 43891787
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902163
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43893304
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-phenylethyl)acetamide
CID 5209703
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylphenyl)acetamide
CID 1118122
N-[(2R)-3-methylbutan-2-yl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100571535
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
CID 1106221
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 100557386

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide (CID 100562533) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide is CC(C)[C@@H](C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide?
The InChIKey is PNSAHBNGRLIYQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-14(2)15(3)20-19(23)13-21(16-8-7-9-17(12-16)22(24)25)28(26,27)18-10-5-4-6-11-18/h4-12,14-15H,13H2,1-3H3,(H,20,23)/t15-/m1/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide has a molecular weight of 405.48 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 100562533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).