N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline

C19H13ClN4O4S — CID 39367808

IUPACN-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H13ClN4O4S/c20-14-2-8-17(9-3-14)29-19-10-1-13(11-18(19)24(27)28)12-21-22-15-4-6-16(7-5-15)23(25)26/h1-12,22H/b21-12+
InChIKeyDZBVOQRUOYQDQZ-CIAFOILYSA-N
MW428.86 g/mol
LogP5.75
Rot. Bonds7

About N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline

N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline (PubChem CID 39367808) has the molecular formula C19H13ClN4O4S and a molecular weight of 428.86 g/mol. Its IUPAC name is N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
PubChem CID39367808
Molecular FormulaC19H13ClN4O4S
Molecular Weight428.86 g/mol
Exact Mass428.03
IUPAC NameN-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H13ClN4O4S/c20-14-2-8-17(9-3-14)29-19-10-1-13(11-18(19)24(27)28)12-21-22-15-4-6-16(7-5-15)23(25)26/h1-12,22H/b21-12+
InChIKeyDZBVOQRUOYQDQZ-CIAFOILYSA-N
XLogP5.75
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.86
LogP ≤ 55.75
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-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 98095612
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
CID 39367831
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea
CID 39378607
1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine
CID 2766462
4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 39367805
N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]pyridine-3-carboxamide
CID 6112984
2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3256453
N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 4217862
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 39378688

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline (CID 39367808) is N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline is O=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline?
The InChIKey is DZBVOQRUOYQDQZ-CIAFOILYSA-N. The full InChI is InChI=1S/C19H13ClN4O4S/c20-14-2-8-17(9-3-14)29-19-10-1-13(11-18(19)24(27)28)12-21-22-15-4-6-16(7-5-15)23(25)26/h1-12,22H/b21-12+.
What are the key properties of N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline?
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline has a molecular weight of 428.86 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 39367808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).