N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline

C17H16Cl2N4O5S — CID 3310986

IUPACN-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NN=Cc2ccc(Cl)c(Cl)c2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H16Cl2N4O5S/c18-14-3-1-12(9-15(14)19)11-20-21-16-4-2-13(23(24)25)10-17(16)29(26,27)22-5-7-28-8-6-22/h1-4,9-11,21H,5-8H2
InChIKeySAQWRBXSWBAGJK-UHFFFAOYSA-N
MW459.31 g/mol
LogP3.37
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline

N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline (PubChem CID 3310986) has the molecular formula C17H16Cl2N4O5S and a molecular weight of 459.31 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
PubChem CID3310986
Molecular FormulaC17H16Cl2N4O5S
Molecular Weight459.31 g/mol
Exact Mass458.02
IUPAC NameN-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NN=Cc2ccc(Cl)c(Cl)c2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H16Cl2N4O5S/c18-14-3-1-12(9-15(14)19)11-20-21-16-4-2-13(23(24)25)10-17(16)29(26,27)22-5-7-28-8-6-22/h1-4,9-11,21H,5-8H2
InChIKeySAQWRBXSWBAGJK-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-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
N-[(4-ethylphenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3320010
2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-thiophen-3-ylmethylideneamino]aniline
CID 42995165
2-morpholin-4-ylsulfonyl-4-nitro-N-[(2-nitrophenyl)methylideneamino]aniline
CID 3910260
2-morpholin-4-ylsulfonyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 4285928
2-[(E)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135678967
4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 6105790
2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline
CID 124530195
2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
CID 6323562
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
N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 9078098

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The IUPAC name of N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline (CID 3310986) is N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline is O=[N+]([O-])c1ccc(NN=Cc2ccc(Cl)c(Cl)c2)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The InChIKey is SAQWRBXSWBAGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O5S/c18-14-3-1-12(9-15(14)19)11-20-21-16-4-2-13(23(24)25)10-17(16)29(26,27)22-5-7-28-8-6-22/h1-4,9-11,21H,5-8H2.
What are the key properties of N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-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-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline is sourced from PubChem (CID 3310986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).