N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide

C18H19N3O6S — CID 18291350

IUPACN-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O6S/c1-28(25,26)15-5-3-14(4-6-15)19-18(22)13-2-7-16(17(12-13)21(23)24)20-8-10-27-11-9-20/h2-7,12H,8-11H2,1H3,(H,19,22)
InChIKeySXWBGDZDPIBISI-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.09
Rot. Bonds5

About N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide

N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 18291350) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID18291350
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC NameN-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O6S/c1-28(25,26)15-5-3-14(4-6-15)19-18(22)13-2-7-16(17(12-13)21(23)24)20-8-10-27-11-9-20/h2-7,12H,8-11H2,1H3,(H,19,22)
InChIKeySXWBGDZDPIBISI-UHFFFAOYSA-N
XLogP2.09
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118272
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3299574
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3491966
N-(4-morpholin-4-yl-3-nitrophenyl)-4-nitrobenzamide
CID 17127125
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 39862343
butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
CID 22778648
3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide (CID 18291350) is N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide is CS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is SXWBGDZDPIBISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-28(25,26)15-5-3-14(4-6-15)19-18(22)13-2-7-16(17(12-13)21(23)24)20-8-10-27-11-9-20/h2-7,12H,8-11H2,1H3,(H,19,22).
What are the key properties of N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 405.43 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 18291350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).