3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide

C21H22N4O8S — CID 6219763

IUPAC3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C21H22N4O8S/c26-21(23-22-13-16-11-19-20(33-14-32-19)12-18(16)25(27)28)6-3-15-1-4-17(5-2-15)34(29,30)24-7-9-31-10-8-24/h1-2,4-5,11-13H,3,6-10,14H2,(H,23,26)/b22-13-
InChIKeyGNRUWLPDMJFMGY-XKZIYDEJSA-N
MW490.49 g/mol
LogP1.43
Rot. Bonds8

About 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide

3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide (PubChem CID 6219763) has the molecular formula C21H22N4O8S and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide
PubChem CID6219763
Molecular FormulaC21H22N4O8S
Molecular Weight490.49 g/mol
Exact Mass490.12
IUPAC Name3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C21H22N4O8S/c26-21(23-22-13-16-11-19-20(33-14-32-19)12-18(16)25(27)28)6-3-15-1-4-17(5-2-15)34(29,30)24-7-9-31-10-8-24/h1-2,4-5,11-13H,3,6-10,14H2,(H,23,26)/b22-13-
InChIKeyGNRUWLPDMJFMGY-XKZIYDEJSA-N
XLogP1.43
TPSA149.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide
CID 42991453
N-[(2-bromophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2351057
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 42991466
N-[(E)-benzylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 42991439
N-[(3,4-dichlorophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2642036
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]propanamide
CID 42991437
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 42991463
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 39966777
4-[4-[2-(1,3-benzodioxol-5-yl)ethyl]phenyl]sulfonylmorpholine
CID 162418217
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6871748
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 43875203

Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
The IUPAC name of 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide (CID 6219763) is 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide is O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
The InChIKey is GNRUWLPDMJFMGY-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H22N4O8S/c26-21(23-22-13-16-11-19-20(33-14-32-19)12-18(16)25(27)28)6-3-15-1-4-17(5-2-15)34(29,30)24-7-9-31-10-8-24/h1-2,4-5,11-13H,3,6-10,14H2,(H,23,26)/b22-13-.
What are the key properties of 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide has a molecular weight of 490.49 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide is sourced from PubChem (CID 6219763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).