methyl 2-[(2-butylphenyl)sulfamoyl]benzoate

C18H21NO4S — CID 54336773

IUPACmethyl 2-[(2-butylphenyl)sulfamoyl]benzoate
SMILESCCCCc1ccccc1NS(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C18H21NO4S/c1-3-4-9-14-10-5-7-12-16(14)19-24(21,22)17-13-8-6-11-15(17)18(20)23-2/h5-8,10-13,19H,3-4,9H2,1-2H3
InChIKeyTWAHIWMZQIWNTB-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.62
Rot. Bonds7

About methyl 2-[(2-butylphenyl)sulfamoyl]benzoate

methyl 2-[(2-butylphenyl)sulfamoyl]benzoate (PubChem CID 54336773) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 2-[(2-butylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-butylphenyl)sulfamoyl]benzoate
PubChem CID54336773
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl 2-[(2-butylphenyl)sulfamoyl]benzoate
SMILESCCCCc1ccccc1NS(=O)(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C18H21NO4S/c1-3-4-9-14-10-5-7-12-16(14)19-24(21,22)17-13-8-6-11-15(17)18(20)23-2/h5-8,10-13,19H,3-4,9H2,1-2H3
InChIKeyTWAHIWMZQIWNTB-UHFFFAOYSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-(2-propylphenyl)benzenesulfonamide
CID 63000036
methyl 2-(phenylsulfamoyl)benzoate
CID 7939210
N-(2-butylphenyl)-2-nitrobenzenesulfonamide
CID 22774386
N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22774384
methyl 2-(2-butoxyethylsulfamoyl)benzoate
CID 103833549
4-butyl-N-(2-butylphenyl)benzenesulfonamide
CID 22774370
methyl 2-[(2-methoxyphenyl)sulfonylamino]benzoate
CID 110757322
methane;methyl 2-propylbenzoate
CID 167647144
1-N,2-N-bis(2-ethylphenyl)benzene-1,2-disulfonamide
CID 25048038
N-(2-butylphenyl)-4-ethoxybenzenesulfonamide
CID 22774366
2-chloro-N-(2-propylphenyl)pyridine-3-sulfonamide
CID 60749011
methyl 2-[(2,4-dichlorophenyl)sulfamoyl]benzoate
CID 54141617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-butylphenyl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-[(2-butylphenyl)sulfamoyl]benzoate (CID 54336773) is methyl 2-[(2-butylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(2-butylphenyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(2-butylphenyl)sulfamoyl]benzoate is CCCCc1ccccc1NS(=O)(=O)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(2-butylphenyl)sulfamoyl]benzoate?
The InChIKey is TWAHIWMZQIWNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-4-9-14-10-5-7-12-16(14)19-24(21,22)17-13-8-6-11-15(17)18(20)23-2/h5-8,10-13,19H,3-4,9H2,1-2H3.
What are the key properties of methyl 2-[(2-butylphenyl)sulfamoyl]benzoate?
methyl 2-[(2-butylphenyl)sulfamoyl]benzoate has a molecular weight of 347.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-butylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 54336773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).