4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide

C18H20N4O5S — CID 4076257

IUPAC4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O5S/c1-14-2-7-17(12-18(14)22(23)24)28(25,26)20-19-13-15-3-5-16(6-4-15)21-8-10-27-11-9-21/h2-7,12-13,20H,8-11H2,1H3
InChIKeyFMIXHHNZAUIJPJ-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.05
Rot. Bonds6

About 4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide

4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 4076257) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
PubChem CID4076257
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O5S/c1-14-2-7-17(12-18(14)22(23)24)28(25,26)20-19-13-15-3-5-16(6-4-15)21-8-10-27-11-9-21/h2-7,12-13,20H,8-11H2,1H3
InChIKeyFMIXHHNZAUIJPJ-UHFFFAOYSA-N
XLogP2.05
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.05
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-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]benzenesulfonamide
CID 6906008
Smssf-0625420
CID 9611148
N-[[4-(diethylamino)benzylidene]amino]-3-nitro-benzenesulfonamide
CID 9667314
N-[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 9677620
N-(2-(4-(dimethylamino)phenyl)-2-morpholinoethyl)-3-nitrobenzenesulfonamide
CID 18564971
2-methyl-N-(4-morpholin-4-ylphenyl)-5-nitrobenzenesulfonamide
CID 2961743
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 9605871
4-methyl-N-(4-morpholin-4-ylphenyl)-3-nitrobenzenesulfonamide
CID 4986678
CID 3399533
CID 3399533
N-[[4-(diethylamino)phenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 5062503
4-methyl-N-[(E)-(2-morpholin-4-ylphenyl)methylideneamino]benzenesulfonamide
CID 134835090
(NE)-4-methyl-N-[morpholin-4-yl-(4-nitrophenyl)methylidene]benzenesulfonamide
CID 135016780

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide (CID 4076257) is 4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NN=Cc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is FMIXHHNZAUIJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-14-2-7-17(12-18(14)22(23)24)28(25,26)20-19-13-15-3-5-16(6-4-15)21-8-10-27-11-9-21/h2-7,12-13,20H,8-11H2,1H3.
What are the key properties of 4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 404.45 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4076257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).