N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

C27H20BrN3O4S — CID 18905470

IUPACN-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H20BrN3O4S/c28-20-11-13-21(14-12-20)29-27(33)25(18-5-2-1-3-6-18)36-24-8-4-7-22(17-24)30-26(32)19-9-15-23(16-10-19)31(34)35/h1-17,25H,(H,29,33)(H,30,32)
InChIKeyRDWGGLBFJFRPBJ-UHFFFAOYSA-N
MW562.45 g/mol
LogP7.08
Rot. Bonds8

About N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 18905470) has the molecular formula C27H20BrN3O4S and a molecular weight of 562.45 g/mol. Its IUPAC name is N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID18905470
Molecular FormulaC27H20BrN3O4S
Molecular Weight562.45 g/mol
Exact Mass561.04
IUPAC NameN-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H20BrN3O4S/c28-20-11-13-21(14-12-20)29-27(33)25(18-5-2-1-3-6-18)36-24-8-4-7-22(17-24)30-26(32)19-9-15-23(16-10-19)31(34)35/h1-17,25H,(H,29,33)(H,30,32)
InChIKeyRDWGGLBFJFRPBJ-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-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21170234
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905511
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908350
N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18900130
4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide
CID 18905528
N-[4-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101156
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905479
2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18905531
N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101348
N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906353
N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904625
N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23100207

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (CID 18905470) is N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is RDWGGLBFJFRPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3O4S/c28-20-11-13-21(14-12-20)29-27(33)25(18-5-2-1-3-6-18)36-24-8-4-7-22(17-24)30-26(32)19-9-15-23(16-10-19)31(34)35/h1-17,25H,(H,29,33)(H,30,32).
What are the key properties of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?
N-[3-[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-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 18905470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).