methyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate

C18H21NO4S — CID 776553

IUPACmethyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H21NO4S/c1-18(2,3)13-9-11-14(12-10-13)24(21,22)19-16-8-6-5-7-15(16)17(20)23-4/h5-12,19H,1-4H3
InChIKeySGECJYRJOBMYEM-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.57
Rot. Bonds4

About methyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate

methyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate (PubChem CID 776553) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate
PubChem CID776553
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H21NO4S/c1-18(2,3)13-9-11-14(12-10-13)24(21,22)19-16-8-6-5-7-15(16)17(20)23-4/h5-12,19H,1-4H3
InChIKeySGECJYRJOBMYEM-UHFFFAOYSA-N
XLogP3.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate (CID 776553) is methyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate is COC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate?
The InChIKey is SGECJYRJOBMYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-18(2,3)13-9-11-14(12-10-13)24(21,22)19-16-8-6-5-7-15(16)17(20)23-4/h5-12,19H,1-4H3.
What are the key properties of methyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate?
methyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate has a molecular weight of 347.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-tert-butylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 776553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).