2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide

C20H18N4O5S — CID 1306878

IUPAC2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H18N4O5S/c1-15-7-9-19(10-8-15)30(28,29)23(17-5-2-6-18(12-17)24(26)27)14-20(25)22-16-4-3-11-21-13-16/h2-13H,14H2,1H3,(H,22,25)
InChIKeyBXWILQLPTWQXHH-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.13
Rot. Bonds7

About 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide

2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide (PubChem CID 1306878) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
PubChem CID1306878
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H18N4O5S/c1-15-7-9-19(10-8-15)30(28,29)23(17-5-2-6-18(12-17)24(26)27)14-20(25)22-16-4-3-11-21-13-16/h2-13H,14H2,1H3,(H,22,25)
InChIKeyBXWILQLPTWQXHH-UHFFFAOYSA-N
XLogP3.13
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.13
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)-3-nitroanilino]-N-pyridin-3-ylacetamide
CID 23876415
2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
CID 1309445
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-pyridin-3-ylacetamide
CID 1000015
2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-(4-phenoxyphenyl)acetamide
CID 141328819
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide
CID 1252853
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034079
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-pyridin-3-ylacetamide
CID 1287522
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(3-nitrophenyl)acetamide
CID 2235517
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylphenyl)acetamide
CID 1118122
2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1311836
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-nitrophenyl)acetamide
CID 126034281
N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126035156

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide?
The IUPAC name of 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide (CID 1306878) is 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide?
The InChIKey is BXWILQLPTWQXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-15-7-9-19(10-8-15)30(28,29)23(17-5-2-6-18(12-17)24(26)27)14-20(25)22-16-4-3-11-21-13-16/h2-13H,14H2,1H3,(H,22,25).
What are the key properties of 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide?
2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide has a molecular weight of 426.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-methylphenyl)sulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide is sourced from PubChem (CID 1306878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).