N-(2-ethylsulfonylethyl)-4-nitrobenzamide

C11H14N2O5S — CID 51108652

IUPACN-(2-ethylsulfonylethyl)-4-nitrobenzamide
SMILESCCS(=O)(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O5S/c1-2-19(17,18)8-7-12-11(14)9-3-5-10(6-4-9)13(15)16/h3-6H,2,7-8H2,1H3,(H,12,14)
InChIKeyMXMMDQXFVOHONI-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.76
Rot. Bonds6

About N-(2-ethylsulfonylethyl)-4-nitrobenzamide

N-(2-ethylsulfonylethyl)-4-nitrobenzamide (PubChem CID 51108652) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-4-nitrobenzamide
PubChem CID51108652
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC NameN-(2-ethylsulfonylethyl)-4-nitrobenzamide
SMILESCCS(=O)(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O5S/c1-2-19(17,18)8-7-12-11(14)9-3-5-10(6-4-9)13(15)16/h3-6H,2,7-8H2,1H3,(H,12,14)
InChIKeyMXMMDQXFVOHONI-UHFFFAOYSA-N
XLogP0.76
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.76
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-[2-(methanesulfonamido)ethyl]-4-nitrobenzamide
CID 40718557
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
4-(2-ethylsulfonylethylcarbamoyl)benzoic acid
CID 103790305
diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride
CID 16571
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 108755125
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
CID 23358530
CID 23358530
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate
CID 101182863
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-4-nitrobenzamide?
The IUPAC name of N-(2-ethylsulfonylethyl)-4-nitrobenzamide (CID 51108652) is N-(2-ethylsulfonylethyl)-4-nitrobenzamide.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-4-nitrobenzamide?
The canonical SMILES for N-(2-ethylsulfonylethyl)-4-nitrobenzamide is CCS(=O)(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-ethylsulfonylethyl)-4-nitrobenzamide?
The InChIKey is MXMMDQXFVOHONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-2-19(17,18)8-7-12-11(14)9-3-5-10(6-4-9)13(15)16/h3-6H,2,7-8H2,1H3,(H,12,14).
What are the key properties of N-(2-ethylsulfonylethyl)-4-nitrobenzamide?
N-(2-ethylsulfonylethyl)-4-nitrobenzamide has a molecular weight of 286.31 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylethyl)-4-nitrobenzamide is sourced from PubChem (CID 51108652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).