N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide

C16H17N3O5S — CID 9032795

IUPACN-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
SMILESCS(=O)(=O)c1ccc(NCC(=O)NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O5S/c1-25(23,24)13-7-8-14(15(9-13)19(21)22)17-11-16(20)18-10-12-5-3-2-4-6-12/h2-9,17H,10-11H2,1H3,(H,18,20)
InChIKeyHYKJZKPLYVQXBT-UHFFFAOYSA-N
MW363.40 g/mol
LogP1.73
Rot. Bonds7

About N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide

N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide (PubChem CID 9032795) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
PubChem CID9032795
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC NameN-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
SMILESCS(=O)(=O)c1ccc(NCC(=O)NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O5S/c1-25(23,24)13-7-8-14(15(9-13)19(21)22)17-11-16(20)18-10-12-5-3-2-4-6-12/h2-9,17H,10-11H2,1H3,(H,18,20)
InChIKeyHYKJZKPLYVQXBT-UHFFFAOYSA-N
XLogP1.73
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
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

N-benzyl-2-[[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylamino]acetamide
CID 9011238
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
CID 55871955
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide
CID 27336137
(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol
CID 95317522
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 24504847
N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 27818193
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46547039

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide?
The IUPAC name of N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide (CID 9032795) is N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide.
What is the SMILES notation for N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide?
The canonical SMILES for N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide is CS(=O)(=O)c1ccc(NCC(=O)NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide?
The InChIKey is HYKJZKPLYVQXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-25(23,24)13-7-8-14(15(9-13)19(21)22)17-11-16(20)18-10-12-5-3-2-4-6-12/h2-9,17H,10-11H2,1H3,(H,18,20).
What are the key properties of N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide?
N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide has a molecular weight of 363.40 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide is sourced from PubChem (CID 9032795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).