N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide

C15H13Cl2N3O5S — CID 126274559

IUPACN-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13Cl2N3O5S/c1-26(24,25)19(11-3-2-4-12(8-11)20(22)23)9-15(21)18-10-5-6-13(16)14(17)7-10/h2-8H,9H2,1H3,(H,18,21)
InChIKeySSBJPKRCQIHNEF-UHFFFAOYSA-N
MW418.26 g/mol
LogP3.31
Rot. Bonds6

About N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide

N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide (PubChem CID 126274559) has the molecular formula C15H13Cl2N3O5S and a molecular weight of 418.26 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
PubChem CID126274559
Molecular FormulaC15H13Cl2N3O5S
Molecular Weight418.26 g/mol
Exact Mass417.00
IUPAC NameN-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13Cl2N3O5S/c1-26(24,25)19(11-3-2-4-12(8-11)20(22)23)9-15(21)18-10-5-6-13(16)14(17)7-10/h2-8H,9H2,1H3,(H,18,21)
InChIKeySSBJPKRCQIHNEF-UHFFFAOYSA-N
XLogP3.31
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 53.31
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

N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1317768
methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 2209943
N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126035156
2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
CID 1309445
2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1311836
N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126032440
N-(4-ethoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1290835
methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 21371778
2-(2-chloro-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1310728
2-(N-methylsulfonyl-3-nitroanilino)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 28564287
N-(3,4-dichlorophenyl)-2-[methyl-[(3-nitrophenyl)carbamoyl]amino]acetamide
CID 31680461
N-(3-chloro-4-fluorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
CID 1290563

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide (CID 126274559) is N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The InChIKey is SSBJPKRCQIHNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O5S/c1-26(24,25)19(11-3-2-4-12(8-11)20(22)23)9-15(21)18-10-5-6-13(16)14(17)7-10/h2-8H,9H2,1H3,(H,18,21).
What are the key properties of N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide has a molecular weight of 418.26 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 126274559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).