4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C18H21N5O5S — CID 3282087

IUPAC4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCC(=NNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H21N5O5S/c1-13(14-2-4-15(5-3-14)22-8-10-28-11-9-22)20-21-17-7-6-16(29(19,26)27)12-18(17)23(24)25/h2-7,12,21H,8-11H2,1H3,(H2,19,26,27)
InChIKeyDTWCLMMTNCKPHB-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.91
Rot. Bonds6

About 4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide

4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 3282087) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID3282087
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCC(=NNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H21N5O5S/c1-13(14-2-4-15(5-3-14)22-8-10-28-11-9-22)20-21-17-7-6-16(29(19,26)27)12-18(17)23(24)25/h2-7,12,21H,8-11H2,1H3,(H2,19,26,27)
InChIKeyDTWCLMMTNCKPHB-UHFFFAOYSA-N
XLogP1.91
TPSA140.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 5035188
4-[(2Z)-2-[1-(4-aminophenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6305098
4-[2-[1-(4-aminophenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5219545
3-nitro-4-[(2Z)-2-(1-phenylethylidene)hydrazinyl]benzenesulfonamide
CID 6116556
4-morpholin-4-ylsulfonyl-2-nitro-N-[1-(4-phenylphenyl)ethylideneamino]aniline
CID 3954704
N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 93057868
4-[(2Z)-2-[1-[4-(difluoromethoxy)phenyl]ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6071909
3-nitro-4-[(2Z)-2-[1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylidene]hydrazinyl]benzenesulfonamide
CID 6217521
4-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135684512
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6270425
3-nitro-4-[(2Z)-2-[1-(2,3,4-trichlorophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 6073544
N-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-4-nitrobenzamide
CID 3959978

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 3282087) is 4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide is CC(=NNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is DTWCLMMTNCKPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-13(14-2-4-15(5-3-14)22-8-10-28-11-9-22)20-21-17-7-6-16(29(19,26)27)12-18(17)23(24)25/h2-7,12,21H,8-11H2,1H3,(H2,19,26,27).
What are the key properties of 4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 419.46 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3282087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).