butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate

C25H26N2O4S — CID 6195846

IUPACbutyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(N/C(=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O4S/c1-3-4-18-31-25(28)21-12-14-22(15-13-21)26-24(20-8-6-5-7-9-20)27-32(29,30)23-16-10-19(2)11-17-23/h5-17H,3-4,18H2,1-2H3,(H,26,27)
InChIKeyIMGRYGFRFPAIPC-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.20
Rot. Bonds8

About butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate

butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate (PubChem CID 6195846) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate
PubChem CID6195846
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Namebutyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(N/C(=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C25H26N2O4S/c1-3-4-18-31-25(28)21-12-14-22(15-13-21)26-24(20-8-6-5-7-9-20)27-32(29,30)23-16-10-19(2)11-17-23/h5-17H,3-4,18H2,1-2H3,(H,26,27)
InChIKeyIMGRYGFRFPAIPC-UHFFFAOYSA-N
XLogP5.20
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727
N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide
CID 4704513
butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
CID 2612880
(111C)butyl benzoate
CID 11994383
N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide
CID 2951197
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate
CID 16935654
N-(4-acetylphenyl)-4-chloro-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2982049
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
4-[[(Z)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoic acid
CID 6156703
butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate
CID 74267716

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate?
The IUPAC name of butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate (CID 6195846) is butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate is CCCCOC(=O)c1ccc(N/C(=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate?
The InChIKey is IMGRYGFRFPAIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-3-4-18-31-25(28)21-12-14-22(15-13-21)26-24(20-8-6-5-7-9-20)27-32(29,30)23-16-10-19(2)11-17-23/h5-17H,3-4,18H2,1-2H3,(H,26,27).
What are the key properties of butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate?
butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate has a molecular weight of 450.56 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate is sourced from PubChem (CID 6195846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).