2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide

C17H19N3O6S — CID 31644062

IUPAC2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(O)c1
InChIInChI=1S/C17H19N3O6S/c1-11-3-5-13(16(21)9-11)17(22)19-8-7-18-14-6-4-12(27(2,25)26)10-15(14)20(23)24/h3-6,9-10,18,21H,7-8H2,1-2H3,(H,19,22)
InChIKeyFVHKBLKAPRGAPK-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.85
Rot. Bonds7

About 2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide

2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide (PubChem CID 31644062) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
PubChem CID31644062
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(O)c1
InChIInChI=1S/C17H19N3O6S/c1-11-3-5-13(16(21)9-11)17(22)19-8-7-18-14-6-4-12(27(2,25)26)10-15(14)20(23)24/h3-6,9-10,18,21H,7-8H2,1-2H3,(H,19,22)
InChIKeyFVHKBLKAPRGAPK-UHFFFAOYSA-N
XLogP1.85
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 27336507
2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 55430274
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 46637814
2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 27336180
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
2-(difluoromethylsulfanyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyridine-3-carboxamide
CID 24551377
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
The IUPAC name of 2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide (CID 31644062) is 2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide is Cc1ccc(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(O)c1.
What is the InChIKey of 2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
The InChIKey is FVHKBLKAPRGAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-11-3-5-13(16(21)9-11)17(22)19-8-7-18-14-6-4-12(27(2,25)26)10-15(14)20(23)24/h3-6,9-10,18,21H,7-8H2,1-2H3,(H,19,22).
What are the key properties of 2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide has a molecular weight of 393.42 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 31644062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).