4-(4-bromophenyl)sulfanyl-3-nitrobenzamide

C13H9BrN2O3S — CID 9283449

IUPAC4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9BrN2O3S/c14-9-2-4-10(5-3-9)20-12-6-1-8(13(15)17)7-11(12)16(18)19/h1-7H,(H2,15,17)
InChIKeyMQNYCBQNHMKNLF-UHFFFAOYSA-N
MW353.20 g/mol
LogP3.61
Rot. Bonds4

About 4-(4-bromophenyl)sulfanyl-3-nitrobenzamide

4-(4-bromophenyl)sulfanyl-3-nitrobenzamide (PubChem CID 9283449) has the molecular formula C13H9BrN2O3S and a molecular weight of 353.20 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
PubChem CID9283449
Molecular FormulaC13H9BrN2O3S
Molecular Weight353.20 g/mol
Exact Mass351.95
IUPAC Name4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9BrN2O3S/c14-9-2-4-10(5-3-9)20-12-6-1-8(13(15)17)7-11(12)16(18)19/h1-7H,(H2,15,17)
InChIKeyMQNYCBQNHMKNLF-UHFFFAOYSA-N
XLogP3.61
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721
4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
CID 62026502
[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 92695052
N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide
CID 67040318
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281
[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylidenehydrazine
CID 168531272
2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
CID 67040512
4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 39367805
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-3-nitrobenzamide (CID 9283449) is 4-(4-bromophenyl)sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-3-nitrobenzamide is NC(=O)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-3-nitrobenzamide?
The InChIKey is MQNYCBQNHMKNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3S/c14-9-2-4-10(5-3-9)20-12-6-1-8(13(15)17)7-11(12)16(18)19/h1-7H,(H2,15,17).
What are the key properties of 4-(4-bromophenyl)sulfanyl-3-nitrobenzamide?
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide has a molecular weight of 353.20 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 9283449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).