3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide

C18H20N4O6S — CID 24551372

IUPAC3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O6S/c1-12(23)21-14-5-3-4-13(10-14)18(24)20-9-8-19-16-7-6-15(29(2,27)28)11-17(16)22(25)26/h3-7,10-11,19H,8-9H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyWVMQVMFPZCCRCR-UHFFFAOYSA-N
MW420.45 g/mol
LogP1.80
Rot. Bonds8

About 3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide

3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide (PubChem CID 24551372) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
PubChem CID24551372
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC Name3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O6S/c1-12(23)21-14-5-3-4-13(10-14)18(24)20-9-8-19-16-7-6-15(29(2,27)28)11-17(16)22(25)26/h3-7,10-11,19H,8-9H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyWVMQVMFPZCCRCR-UHFFFAOYSA-N
XLogP1.80
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 51.80
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

3-(methanesulfonamido)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275762
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
CID 55871955
1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 24504847
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062
(E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
CID 27336365
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 46637814
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 27336507
3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2855407
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46547039

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
The IUPAC name of 3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide (CID 24551372) is 3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
The canonical SMILES for 3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide is CC(=O)Nc1cccc(C(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
The InChIKey is WVMQVMFPZCCRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-12(23)21-14-5-3-4-13(10-14)18(24)20-9-8-19-16-7-6-15(29(2,27)28)11-17(16)22(25)26/h3-7,10-11,19H,8-9H2,1-2H3,(H,20,24)(H,21,23).
What are the key properties of 3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide?
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide has a molecular weight of 420.45 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 24551372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).