butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate

C18H19ClN2O5S — CID 22564863

IUPACbutyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C18H19ClN2O5S/c1-2-3-11-26-17(22)13-7-6-8-14(12-13)20-18(23)21-27(24,25)16-10-5-4-9-15(16)19/h4-10,12H,2-3,11H2,1H3,(H2,20,21,23)
InChIKeyLLLVEXLFYXSMKZ-UHFFFAOYSA-N
MW410.88 g/mol
LogP3.81
Rot. Bonds7

About butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate

butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate (PubChem CID 22564863) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate
PubChem CID22564863
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Namebutyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C18H19ClN2O5S/c1-2-3-11-26-17(22)13-7-6-8-14(12-13)20-18(23)21-27(24,25)16-10-5-4-9-15(16)19/h4-10,12H,2-3,11H2,1H3,(H2,20,21,23)
InChIKeyLLLVEXLFYXSMKZ-UHFFFAOYSA-N
XLogP3.81
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.81
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

7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 23070388
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
butyl 3-(3-hydroxypropylamino)benzoate
CID 82096520
2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 90797650
dodecyl 3-(chloroamino)benzoate
CID 88633538
butyl 3-(4-aminobutylamino)benzoate
CID 117097372
ethyl 3-[(2-ethylsulfonylbenzoyl)amino]benzoate
CID 51211880
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278
octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate
CID 19845593
butyl 3-(2-phenoxypropanoylamino)benzoate
CID 53265691
(2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564866

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate?
The IUPAC name of butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate (CID 22564863) is butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate.
What is the SMILES notation for butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate?
The canonical SMILES for butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate is CCCCOC(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccccc2Cl)c1.
What is the InChIKey of butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate?
The InChIKey is LLLVEXLFYXSMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-2-3-11-26-17(22)13-7-6-8-14(12-13)20-18(23)21-27(24,25)16-10-5-4-9-15(16)19/h4-10,12H,2-3,11H2,1H3,(H2,20,21,23).
What are the key properties of butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate?
butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate has a molecular weight of 410.88 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate is sourced from PubChem (CID 22564863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).