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

C20H13BrClN3O3S — CID 39367805

IUPAC4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrClN3O3S/c21-15-4-2-14(3-5-15)20(26)24-23-12-13-1-10-19(18(11-13)25(27)28)29-17-8-6-16(22)7-9-17/h1-12H,(H,24,26)/b23-12+
InChIKeyWEMVEPIBLVSXRU-FSJBWODESA-N
MW490.77 g/mol
LogP5.93
Rot. Bonds6

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

4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide (PubChem CID 39367805) has the molecular formula C20H13BrClN3O3S and a molecular weight of 490.77 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
PubChem CID39367805
Molecular FormulaC20H13BrClN3O3S
Molecular Weight490.77 g/mol
Exact Mass488.95
IUPAC Name4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrClN3O3S/c21-15-4-2-14(3-5-15)20(26)24-23-12-13-1-10-19(18(11-13)25(27)28)29-17-8-6-16(22)7-9-17/h1-12H,(H,24,26)/b23-12+
InChIKeyWEMVEPIBLVSXRU-FSJBWODESA-N
XLogP5.93
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-4-nitrobenzamide
CID 39367831
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
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-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 39367808
[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylidenehydrazine
CID 168531272
3-acetamido-N-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]benzamide
CID 3362529
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 98095612
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide (CID 39367805) is 4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide is O=C(N/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
The InChIKey is WEMVEPIBLVSXRU-FSJBWODESA-N. The full InChI is InChI=1S/C20H13BrClN3O3S/c21-15-4-2-14(3-5-15)20(26)24-23-12-13-1-10-19(18(11-13)25(27)28)29-17-8-6-16(22)7-9-17/h1-12H,(H,24,26)/b23-12+.
What are the key properties of 4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide has a molecular weight of 490.77 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide is sourced from PubChem (CID 39367805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).