(2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide

C23H18N4O4S — CID 51982670

IUPAC(2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](Sc2nc3ccc([N+](=O)[O-])cc3[nH]2)c2ccccc2)c1
InChIInChI=1S/C23H18N4O4S/c1-14(28)16-8-5-9-17(12-16)24-22(29)21(15-6-3-2-4-7-15)32-23-25-19-11-10-18(27(30)31)13-20(19)26-23/h2-13,21H,1H3,(H,24,29)(H,25,26)/t21-/m1/s1
InChIKeyNTKGYONOMAKZOR-OAQYLSRUSA-N
MW446.49 g/mol
LogP5.15
Rot. Bonds7

About (2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide

(2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide (PubChem CID 51982670) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is (2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
PubChem CID51982670
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name(2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](Sc2nc3ccc([N+](=O)[O-])cc3[nH]2)c2ccccc2)c1
InChIInChI=1S/C23H18N4O4S/c1-14(28)16-8-5-9-17(12-16)24-22(29)21(15-6-3-2-4-7-15)32-23-25-19-11-10-18(27(30)31)13-20(19)26-23/h2-13,21H,1H3,(H,24,29)(H,25,26)/t21-/m1/s1
InChIKeyNTKGYONOMAKZOR-OAQYLSRUSA-N
XLogP5.15
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 28874019
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methoxyphenyl)-2-phenylacetamide
CID 7755983
(2R)-N-(3-acetylphenyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 40795333
(2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide
CID 135794417
(2S)-N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 2617970
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 57371568
(2R)-N-(3-acetylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-phenylacetamide
CID 2470602
ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate
CID 92644423
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686121
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 708833
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 19317380
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905511

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide?
The IUPAC name of (2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide (CID 51982670) is (2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide is CC(=O)c1cccc(NC(=O)[C@H](Sc2nc3ccc([N+](=O)[O-])cc3[nH]2)c2ccccc2)c1.
What is the InChIKey of (2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide?
The InChIKey is NTKGYONOMAKZOR-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-14(28)16-8-5-9-17(12-16)24-22(29)21(15-6-3-2-4-7-15)32-23-25-19-11-10-18(27(30)31)13-20(19)26-23/h2-13,21H,1H3,(H,24,29)(H,25,26)/t21-/m1/s1.
What are the key properties of (2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide?
(2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 446.49 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 51982670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).