N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

C17H19N3O5S — CID 1303570

IUPACN-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCc1ccccc1CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C17H19N3O5S/c1-13-6-3-4-7-14(13)11-18-17(21)12-19(26(2,24)25)15-8-5-9-16(10-15)20(22)23/h3-10H,11-12H2,1-2H3,(H,18,21)
InChIKeyCUQFYGKRKMLCPM-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.99
Rot. Bonds7

About N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (PubChem CID 1303570) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
PubChem CID1303570
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC NameN-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCc1ccccc1CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C17H19N3O5S/c1-13-6-3-4-7-14(13)11-18-17(21)12-19(26(2,24)25)15-8-5-9-16(10-15)20(22)23/h3-10H,11-12H2,1-2H3,(H,18,21)
InChIKeyCUQFYGKRKMLCPM-UHFFFAOYSA-N
XLogP1.99
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.99
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-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1310886
2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100598699
N-ethyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 132944215
N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126035156
2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 132680615
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 1107731
N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1317768
N-[2-(4-methylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 30230420
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 46764630
(2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 125094644
N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 43897403
2-(3-methyl-N-methylsulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 1311836

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (CID 1303570) is N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is Cc1ccccc1CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The InChIKey is CUQFYGKRKMLCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-13-6-3-4-7-14(13)11-18-17(21)12-19(26(2,24)25)15-8-5-9-16(10-15)20(22)23/h3-10H,11-12H2,1-2H3,(H,18,21).
What are the key properties of N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide has a molecular weight of 377.42 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 1303570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).