3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide

C20H22N4O6S — CID 42991453

IUPAC3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6S/c25-20(22-21-15-17-3-1-2-4-19(17)24(26)27)10-7-16-5-8-18(9-6-16)31(28,29)23-11-13-30-14-12-23/h1-6,8-9,15H,7,10-14H2,(H,22,25)/b21-15+
InChIKeyAZSBEAGGSJHMQE-RCCKNPSSSA-N
MW446.49 g/mol
LogP1.70
Rot. Bonds8

About 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide

3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide (PubChem CID 42991453) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide
PubChem CID42991453
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6S/c25-20(22-21-15-17-3-1-2-4-19(17)24(26)27)10-7-16-5-8-18(9-6-16)31(28,29)23-11-13-30-14-12-23/h1-6,8-9,15H,7,10-14H2,(H,22,25)/b21-15+
InChIKeyAZSBEAGGSJHMQE-RCCKNPSSSA-N
XLogP1.70
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.70
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

3-(4-morpholin-4-ylsulfonylphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide
CID 6219763
N-[(2-bromophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2351057
N-[(E)-benzylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 42991439
N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 42991466
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-[(3,4-dichlorophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2642036
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6865199
(E)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 1307715
N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylpropanamide
CID 1164401
N-(2-bromophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 26536910
N-(2-aminophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 119422735

Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide (CID 42991453) is 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide is O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide?
The InChIKey is AZSBEAGGSJHMQE-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H22N4O6S/c25-20(22-21-15-17-3-1-2-4-19(17)24(26)27)10-7-16-5-8-18(9-6-16)31(28,29)23-11-13-30-14-12-23/h1-6,8-9,15H,7,10-14H2,(H,22,25)/b21-15+.
What are the key properties of 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide?
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide has a molecular weight of 446.49 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-ylsulfonylphenyl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 42991453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).