tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate

C26H28N2O6S — CID 22456308

IUPACtert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(NC(=O)c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C26H28N2O6S/c1-26(2,3)34-24(29)17-27-35(31,32)21-15-13-20(14-16-21)28-25(30)22-11-7-8-12-23(22)33-18-19-9-5-4-6-10-19/h4-16,27H,17-18H2,1-3H3,(H,28,30)
InChIKeyHIYQSFPUJDPBIR-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.14
Rot. Bonds9

About tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate

tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate (PubChem CID 22456308) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate
PubChem CID22456308
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Nametert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(NC(=O)c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C26H28N2O6S/c1-26(2,3)34-24(29)17-27-35(31,32)21-15-13-20(14-16-21)28-25(30)22-11-7-8-12-23(22)33-18-19-9-5-4-6-10-19/h4-16,27H,17-18H2,1-3H3,(H,28,30)
InChIKeyHIYQSFPUJDPBIR-UHFFFAOYSA-N
XLogP4.14
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate
CID 22456229
methyl 4-[(2-phenylmethoxybenzoyl)amino]benzoate
CID 4946351
tert-butyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 22713394
2-[(3-methylphenyl)methoxy]-N-phenylbenzamide
CID 18280998
2-(2-phenylethoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 19628144
2-(2-phenoxyethoxy)-N-[4-(propylsulfamoyl)phenyl]benzamide
CID 4954384
N-tert-butyl-2-phenylmethoxybenzamide
CID 4946348
tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate
CID 22456387
N-(6-methoxy-3-pyridinyl)-2-phenylmethoxybenzamide
CID 2344191
tert-butyl 2-(2-phenylmethoxyphenyl)prop-2-enoate
CID 174495508
2-(2-methylpropoxy)-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4945295
2-[6-[(2-phenylmethoxybenzoyl)amino]naphthalen-2-yl]oxyacetic acid
CID 10137340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate (CID 22456308) is tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate is CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(NC(=O)c2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate?
The InChIKey is HIYQSFPUJDPBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-26(2,3)34-24(29)17-27-35(31,32)21-15-13-20(14-16-21)28-25(30)22-11-7-8-12-23(22)33-18-19-9-5-4-6-10-19/h4-16,27H,17-18H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate?
tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate has a molecular weight of 496.59 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate is sourced from PubChem (CID 22456308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).