N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline

C19H12ClN5O6S — CID 98095612

IUPACN-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12ClN5O6S/c20-13-2-5-15(6-3-13)32-19-8-1-12(9-18(19)25(30)31)11-21-22-16-7-4-14(23(26)27)10-17(16)24(28)29/h1-11,22H/b21-11+
InChIKeyCYSUBJDCGYJBGR-SRZZPIQSSA-N
MW473.85 g/mol
LogP5.66
Rot. Bonds8

About N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline

N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline (PubChem CID 98095612) has the molecular formula C19H12ClN5O6S and a molecular weight of 473.85 g/mol. Its IUPAC name is N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
PubChem CID98095612
Molecular FormulaC19H12ClN5O6S
Molecular Weight473.85 g/mol
Exact Mass473.02
IUPAC NameN-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12ClN5O6S/c20-13-2-5-15(6-3-13)32-19-8-1-12(9-18(19)25(30)31)11-21-22-16-7-4-14(23(26)27)10-17(16)24(28)29/h1-11,22H/b21-11+
InChIKeyCYSUBJDCGYJBGR-SRZZPIQSSA-N
XLogP5.66
TPSA153.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.85
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 39367808
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
CID 39367831
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 126202342
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126209455
1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine
CID 2766462
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 39367805
1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea
CID 39378607
N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126011066

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline (CID 98095612) is N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is CYSUBJDCGYJBGR-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H12ClN5O6S/c20-13-2-5-15(6-3-13)32-19-8-1-12(9-18(19)25(30)31)11-21-22-16-7-4-14(23(26)27)10-17(16)24(28)29/h1-11,22H/b21-11+.
What are the key properties of N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline?
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 473.85 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 98095612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).