2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide

C16H17N3O5S — CID 1311836

IUPAC2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
SMILESCc1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1
InChIInChI=1S/C16H17N3O5S/c1-12-5-3-7-14(9-12)18(25(2,23)24)11-16(20)17-13-6-4-8-15(10-13)19(21)22/h3-10H,11H2,1-2H3,(H,17,20)
InChIKeyPOQYZFLYWQQCTF-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.31
Rot. Bonds6

About 2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide

2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide (PubChem CID 1311836) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
PubChem CID1311836
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
SMILESCc1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1
InChIInChI=1S/C16H17N3O5S/c1-12-5-3-7-14(9-12)18(25(2,23)24)11-16(20)17-13-6-4-8-15(10-13)19(21)22/h3-10H,11H2,1-2H3,(H,17,20)
InChIKeyPOQYZFLYWQQCTF-UHFFFAOYSA-N
XLogP2.31
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.31
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-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126035156
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide
CID 1252853
2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
CID 1309445
N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1317768
N-(3-methoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126032440
N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126274559
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-nitrophenyl)acetamide
CID 1263616
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(3-methylphenyl)acetamide
CID 1266049
2-(2-chloro-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1310728
N-(4-ethoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1290835
N-(3-cyanophenyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 113153763
methyl 2-chloro-5-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 2209943

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide (CID 1311836) is 2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide is Cc1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide?
The InChIKey is POQYZFLYWQQCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-12-5-3-7-14(9-12)18(25(2,23)24)11-16(20)17-13-6-4-8-15(10-13)19(21)22/h3-10H,11H2,1-2H3,(H,17,20).
What are the key properties of 2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide?
2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide has a molecular weight of 363.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 1311836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).