N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline

C17H18N4O5S — CID 5176460

IUPACN-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NN=Cc2ccccc2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H18N4O5S/c22-21(23)15-6-7-16(19-18-13-14-4-2-1-3-5-14)17(12-15)27(24,25)20-8-10-26-11-9-20/h1-7,12-13,19H,8-11H2
InChIKeySXLZQPICEOMJFJ-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.06
Rot. Bonds6

About N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline

N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline (PubChem CID 5176460) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
PubChem CID5176460
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC NameN-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NN=Cc2ccccc2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H18N4O5S/c22-21(23)15-6-7-16(19-18-13-14-4-2-1-3-5-14)17(12-15)27(24,25)20-8-10-26-11-9-20/h1-7,12-13,19H,8-11H2
InChIKeySXLZQPICEOMJFJ-UHFFFAOYSA-N
XLogP2.06
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.06
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

2-morpholin-4-ylsulfonyl-4-nitro-N-[(2-nitrophenyl)methylideneamino]aniline
CID 3910260
N-[(4-ethylphenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3320010
N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3310986
2-[(E)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135678967
2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-thiophen-3-ylmethylideneamino]aniline
CID 42995165
2-morpholin-4-ylsulfonyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 4285928
N-(2-benzylideneheptylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5125969
2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
CID 6323562
4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 6105790
N-(1,3-diphenylpropan-2-ylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 4073107
4-methoxy-2-[[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 3464213
methyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 6512634

Frequently Asked Questions

What is the IUPAC name of N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The IUPAC name of N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline (CID 5176460) is N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The canonical SMILES for N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline is O=[N+]([O-])c1ccc(NN=Cc2ccccc2)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The InChIKey is SXLZQPICEOMJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c22-21(23)15-6-7-16(19-18-13-14-4-2-1-3-5-14)17(12-15)27(24,25)20-8-10-26-11-9-20/h1-7,12-13,19H,8-11H2.
What are the key properties of N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline?
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline has a molecular weight of 390.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline is sourced from PubChem (CID 5176460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).