N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C19H21N3O5S — CID 39862343

IUPACN-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O5S/c1-2-28(26,27)16-8-6-15(7-9-16)20-19(23)14-5-10-17(18(13-14)22(24)25)21-11-3-4-12-21/h5-10,13H,2-4,11-12H2,1H3,(H,20,23)
InChIKeyUOXXFGDSDCNCRP-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.24
Rot. Bonds6

About N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 39862343) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID39862343
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O5S/c1-2-28(26,27)16-8-6-15(7-9-16)20-19(23)14-5-10-17(18(13-14)22(24)25)21-11-3-4-12-21/h5-10,13H,2-4,11-12H2,1H3,(H,20,23)
InChIKeyUOXXFGDSDCNCRP-UHFFFAOYSA-N
XLogP3.24
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
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

3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 3431064
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
S-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56529802
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 37258902
2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid
CID 122110139

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 39862343) is N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is CCS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is UOXXFGDSDCNCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-2-28(26,27)16-8-6-15(7-9-16)20-19(23)14-5-10-17(18(13-14)22(24)25)21-11-3-4-12-21/h5-10,13H,2-4,11-12H2,1H3,(H,20,23).
What are the key properties of N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 403.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 39862343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).