5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide

C18H20N4O6S — CID 56579365

IUPAC5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NC(C)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H20N4O6S/c1-11(13-5-4-6-15(9-13)22(25)26)19-18(24)16-10-14(20-12(2)23)7-8-17(16)21-29(3,27)28/h4-11,21H,1-3H3,(H,19,24)(H,20,23)
InChIKeyIWYAYORPIFKMLK-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.42
Rot. Bonds7

About 5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide

5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide (PubChem CID 56579365) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is 5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide.

Molecular Properties

Compound Name5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide
PubChem CID56579365
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC Name5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NC(C)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H20N4O6S/c1-11(13-5-4-6-15(9-13)22(25)26)19-18(24)16-10-14(20-12(2)23)7-8-17(16)21-29(3,27)28/h4-11,21H,1-3H3,(H,19,24)(H,20,23)
InChIKeyIWYAYORPIFKMLK-UHFFFAOYSA-N
XLogP2.42
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.42
H-Bond Donors ≤ 53
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

5-acetamido-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(methanesulfonamido)benzamide
CID 56579601
2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062698
2-[(3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 2968335
methyl 3-[1-[3-(methanesulfonamido)phenyl]ethylcarbamoyl]-5-nitrobenzoate
CID 55711483
N-[1-(3-acetamidophenyl)ethyl]-5-(diethylsulfamoyl)-2-methylbenzamide
CID 43057860
5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide
CID 47267855
N-[1-(3-acetamidophenyl)ethyl]-2-acetylbenzamide
CID 71867003
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
N-[(1R)-1-(3-acetamidophenyl)ethyl]-2-hydroxybenzamide
CID 38518872
2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55821144
N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide
CID 37468714
5-acetamido-N-[3-(cyclopropanecarbonylamino)phenyl]-2-(methanesulfonamido)benzamide
CID 56515740

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide?
The IUPAC name of 5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide (CID 56579365) is 5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide.
What is the SMILES notation for 5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide?
The canonical SMILES for 5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide is CC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NC(C)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide?
The InChIKey is IWYAYORPIFKMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-11(13-5-4-6-15(9-13)22(25)26)19-18(24)16-10-14(20-12(2)23)7-8-17(16)21-29(3,27)28/h4-11,21H,1-3H3,(H,19,24)(H,20,23).
What are the key properties of 5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide?
5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide has a molecular weight of 420.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-(methanesulfonamido)-N-[1-(3-nitrophenyl)ethyl]benzamide is sourced from PubChem (CID 56579365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).