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

C20H13ClN4O5S — CID 39367831

IUPACN-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13ClN4O5S/c21-15-4-8-17(9-5-15)31-19-10-1-13(11-18(19)25(29)30)12-22-23-20(26)14-2-6-16(7-3-14)24(27)28/h1-12H,(H,23,26)/b22-12+
InChIKeyDWOXBWJXQJPSMN-WSDLNYQXSA-N
MW456.87 g/mol
LogP5.07
Rot. Bonds7

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

N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 39367831) has the molecular formula C20H13ClN4O5S and a molecular weight of 456.87 g/mol. Its IUPAC name is N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
PubChem CID39367831
Molecular FormulaC20H13ClN4O5S
Molecular Weight456.87 g/mol
Exact Mass456.03
IUPAC NameN-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13ClN4O5S/c21-15-4-8-17(9-5-15)31-19-10-1-13(11-18(19)25(29)30)12-22-23-20(26)14-2-6-16(7-3-14)24(27)28/h1-12H,(H,23,26)/b22-12+
InChIKeyDWOXBWJXQJPSMN-WSDLNYQXSA-N
XLogP5.07
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.87
LogP ≤ 55.07
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

4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 39367805
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 39367808
N-[(Z)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]pyridine-3-carboxamide
CID 6112984
2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid
CID 41016971
4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4535834
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 98095612
4-chloro-N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]benzamide
CID 51712109
3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928
1-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-ethylthiourea
CID 39378607
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 2245175
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6435601
3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide
CID 3362529

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide (CID 39367831) is N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide is O=C(N/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is DWOXBWJXQJPSMN-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H13ClN4O5S/c21-15-4-8-17(9-5-15)31-19-10-1-13(11-18(19)25(29)30)12-22-23-20(26)14-2-6-16(7-3-14)24(27)28/h1-12H,(H,23,26)/b22-12+.
What are the key properties of N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide?
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 456.87 g/mol, XLogP of 5.07, 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-nitrobenzamide is sourced from PubChem (CID 39367831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).