2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

C28H22N4O5S — CID 18905531

IUPAC2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccccc1
InChIInChI=1S/C28H22N4O5S/c29-26(33)23-11-4-5-12-24(23)31-28(35)25(18-7-2-1-3-8-18)38-22-10-6-9-20(17-22)30-27(34)19-13-15-21(16-14-19)32(36)37/h1-17,25H,(H2,29,33)(H,30,34)(H,31,35)
InChIKeyPSLYGFXTSCCGFQ-UHFFFAOYSA-N
MW526.57 g/mol
LogP5.42
Rot. Bonds9

About 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (PubChem CID 18905531) has the molecular formula C28H22N4O5S and a molecular weight of 526.57 g/mol. Its IUPAC name is 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
PubChem CID18905531
Molecular FormulaC28H22N4O5S
Molecular Weight526.57 g/mol
Exact Mass526.13
IUPAC Name2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccccc1
InChIInChI=1S/C28H22N4O5S/c29-26(33)23-11-4-5-12-24(23)31-28(35)25(18-7-2-1-3-8-18)38-22-10-6-9-20(17-22)30-27(34)19-13-15-21(16-14-19)32(36)37/h1-17,25H,(H2,29,33)(H,30,34)(H,31,35)
InChIKeyPSLYGFXTSCCGFQ-UHFFFAOYSA-N
XLogP5.42
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 55.42
H-Bond Donors ≤ 53
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

N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905479
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905511
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905470
4-methyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907242
2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18903515
4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide
CID 18905528
8-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897551
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905227
N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905213
2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18907835
4-methyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907218
4-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 19311923

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
The IUPAC name of 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (CID 18905531) is 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is NC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccccc1.
What is the InChIKey of 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
The InChIKey is PSLYGFXTSCCGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O5S/c29-26(33)23-11-4-5-12-24(23)31-28(35)25(18-7-2-1-3-8-18)38-22-10-6-9-20(17-22)30-27(34)19-13-15-21(16-14-19)32(36)37/h1-17,25H,(H2,29,33)(H,30,34)(H,31,35).
What are the key properties of 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide has a molecular weight of 526.57 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is sourced from PubChem (CID 18905531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).