N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline

C17H16Cl2N4O5S — CID 5113890

IUPACN-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NN=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H16Cl2N4O5S/c18-14-2-1-3-15(19)13(14)11-20-21-16-5-4-12(10-17(16)23(24)25)29(26,27)22-6-8-28-9-7-22/h1-5,10-11,21H,6-9H2
InChIKeyLJCWJJAFABJBMS-UHFFFAOYSA-N
MW459.31 g/mol
LogP3.37
Rot. Bonds6

About N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 5113890) has the molecular formula C17H16Cl2N4O5S and a molecular weight of 459.31 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID5113890
Molecular FormulaC17H16Cl2N4O5S
Molecular Weight459.31 g/mol
Exact Mass458.02
IUPAC NameN-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NN=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H16Cl2N4O5S/c18-14-2-1-3-15(19)13(14)11-20-21-16-5-4-12(10-17(16)23(24)25)29(26,27)22-6-8-28-9-7-22/h1-5,10-11,21H,6-9H2
InChIKeyLJCWJJAFABJBMS-UHFFFAOYSA-N
XLogP3.37
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 53.37
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)-(3-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 6073543
N-[(E)-furan-2-ylmethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 42991051
4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethylideneamino)aniline
CID 5098433
4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 6105790
1-[(E)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]naphthalen-2-ol
CID 135716394
4-morpholin-4-ylsulfonyl-2-nitro-N-[(3-phenoxyphenyl)methylideneamino]aniline
CID 3561971
N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4106283
4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 6057612
N-[(2,4-dimethylphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5029807
N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5059307
4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
CID 7420245
N-(3-chlorophenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7997947

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 5113890) is N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NN=Cc1c(Cl)cccc1Cl.
What is the InChIKey of N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is LJCWJJAFABJBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O5S/c18-14-2-1-3-15(19)13(14)11-20-21-16-5-4-12(10-17(16)23(24)25)29(26,27)22-6-8-28-9-7-22/h1-5,10-11,21H,6-9H2.
What are the key properties of N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 459.31 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 5113890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).