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

C29H23N3O6S — CID 21169046

IUPACmethyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C29H23N3O6S/c1-38-29(35)24-12-5-6-13-25(24)31-28(34)26(19-8-3-2-4-9-19)39-23-16-14-21(15-17-23)30-27(33)20-10-7-11-22(18-20)32(36)37/h2-18,26H,1H3,(H,30,33)(H,31,34)
InChIKeyOBWOERGYHNAHFL-UHFFFAOYSA-N
MW541.59 g/mol
LogP6.11
Rot. Bonds9

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

methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 21169046) has the molecular formula C29H23N3O6S and a molecular weight of 541.59 g/mol. Its IUPAC name is methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
PubChem CID21169046
Molecular FormulaC29H23N3O6S
Molecular Weight541.59 g/mol
Exact Mass541.13
IUPAC Namemethyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C29H23N3O6S/c1-38-29(35)24-12-5-6-13-25(24)31-28(34)26(19-8-3-2-4-9-19)39-23-16-14-21(15-17-23)30-27(33)20-10-7-11-22(18-20)32(36)37/h2-18,26H,1H3,(H,30,33)(H,31,34)
InChIKeyOBWOERGYHNAHFL-UHFFFAOYSA-N
XLogP6.11
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 21167980
N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21169111
N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168074
N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23100209
3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23101136
methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788
N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21171090
N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169110
N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23100500
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
N-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168997

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 21169046) is methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(Sc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1.
What is the InChIKey of methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The InChIKey is OBWOERGYHNAHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O6S/c1-38-29(35)24-12-5-6-13-25(24)31-28(34)26(19-8-3-2-4-9-19)39-23-16-14-21(15-17-23)30-27(33)20-10-7-11-22(18-20)32(36)37/h2-18,26H,1H3,(H,30,33)(H,31,34).
What are the key properties of methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 541.59 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 21169046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).