3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide

C18H18N4O6S — CID 2588912

IUPAC3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H18N4O6S/c23-18(20-19-13-14-3-1-5-16(11-14)22(24)25)15-4-2-6-17(12-15)29(26,27)21-7-9-28-10-8-21/h1-6,11-13H,7-10H2,(H,20,23)
InChIKeyBJMYTGZHPIBQBR-UHFFFAOYSA-N
MW418.43 g/mol
LogP1.38
Rot. Bonds6

About 3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide

3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide (PubChem CID 2588912) has the molecular formula C18H18N4O6S and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide
PubChem CID2588912
Molecular FormulaC18H18N4O6S
Molecular Weight418.43 g/mol
Exact Mass418.09
IUPAC Name3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H18N4O6S/c23-18(20-19-13-14-3-1-5-16(11-14)22(24)25)15-4-2-6-17(12-15)29(26,27)21-7-9-28-10-8-21/h1-6,11-13H,7-10H2,(H,20,23)
InChIKeyBJMYTGZHPIBQBR-UHFFFAOYSA-N
XLogP1.38
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzamide
CID 6073510
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 2325280
4-(morpholin-4-ylmethyl)-N-[(3-nitrophenyl)methylideneamino]benzamide
CID 3665630
N-[(2,4-difluorophenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 2588987
N-(benzylideneamino)-3-piperidin-1-ylsulfonylbenzamide
CID 2589458
N-(1H-indol-3-ylmethylideneamino)-3-morpholin-4-ylsulfonylbenzamide
CID 2641960
2-fluoro-5-morpholin-4-ylsulfonyl-N'-(3-nitrobenzoyl)benzohydrazide
CID 24640858
N-[(3-nitrophenyl)methylideneamino]-3-[2-[(3-nitrophenyl)methylidene]hydrazinyl]benzamide
CID 4033932
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615
N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907579
N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 1259278
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide (CID 2588912) is 3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide is O=C(NN=Cc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is BJMYTGZHPIBQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6S/c23-18(20-19-13-14-3-1-5-16(11-14)22(24)25)15-4-2-6-17(12-15)29(26,27)21-7-9-28-10-8-21/h1-6,11-13H,7-10H2,(H,20,23).
What are the key properties of 3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide?
3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 418.43 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylsulfonyl-N-[(3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 2588912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).