butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

C19H22N2O5S — CID 22564926

IUPACbutyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22N2O5S/c1-3-4-13-26-18(22)16-7-5-6-8-17(16)20-19(23)21-27(24,25)15-11-9-14(2)10-12-15/h5-12H,3-4,13H2,1-2H3,(H2,20,21,23)
InChIKeyWPABVEJDVFWEPB-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.46
Rot. Bonds7

About butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (PubChem CID 22564926) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
PubChem CID22564926
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namebutyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22N2O5S/c1-3-4-13-26-18(22)16-7-5-6-8-17(16)20-19(23)21-27(24,25)15-11-9-14(2)10-12-15/h5-12H,3-4,13H2,1-2H3,(H2,20,21,23)
InChIKeyWPABVEJDVFWEPB-UHFFFAOYSA-N
XLogP3.46
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
CID 108881291
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108514704
butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547
butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate
CID 108879441
ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate
CID 138617468
dibutyl benzene-1,2-dicarboxylate
CID 69108201
1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 3033943
butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate
CID 108899421
butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate
CID 108904294
butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate
CID 108904666

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The IUPAC name of butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (CID 22564926) is butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.
What is the SMILES notation for butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The canonical SMILES for butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The InChIKey is WPABVEJDVFWEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-3-4-13-26-18(22)16-7-5-6-8-17(16)20-19(23)21-27(24,25)15-11-9-14(2)10-12-15/h5-12H,3-4,13H2,1-2H3,(H2,20,21,23).
What are the key properties of butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate has a molecular weight of 390.46 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is sourced from PubChem (CID 22564926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).