N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

C27H20BrN3O4S — CID 21170234

IUPACN-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H20BrN3O4S/c28-20-8-10-21(11-9-20)30-27(33)25(18-4-2-1-3-5-18)36-24-16-12-22(13-17-24)29-26(32)19-6-14-23(15-7-19)31(34)35/h1-17,25H,(H,29,32)(H,30,33)
InChIKeyHOVGDAVWJUSHEP-UHFFFAOYSA-N
MW562.45 g/mol
LogP7.08
Rot. Bonds8

About N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 21170234) has the molecular formula C27H20BrN3O4S and a molecular weight of 562.45 g/mol. Its IUPAC name is N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID21170234
Molecular FormulaC27H20BrN3O4S
Molecular Weight562.45 g/mol
Exact Mass561.04
IUPAC NameN-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H20BrN3O4S/c28-20-8-10-21(11-9-20)30-27(33)25(18-4-2-1-3-5-18)36-24-16-12-22(13-17-24)29-26(32)19-6-14-23(15-7-19)31(34)35/h1-17,25H,(H,29,32)(H,30,33)
InChIKeyHOVGDAVWJUSHEP-UHFFFAOYSA-N
XLogP7.08
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.45
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905470
N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23100207
N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101156
N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169110
N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101348
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169045
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905511
N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21168422
4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23100209
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169483
N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188644

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (CID 21170234) is N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is HOVGDAVWJUSHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3O4S/c28-20-8-10-21(11-9-20)30-27(33)25(18-4-2-1-3-5-18)36-24-16-12-22(13-17-24)29-26(32)19-6-14-23(15-7-19)31(34)35/h1-17,25H,(H,29,32)(H,30,33).
What are the key properties of N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 562.45 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 21170234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).