tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate

C25H27NO5S — CID 23034449

IUPACtert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
SMILESCC(C)(C)OC(=O)C(NCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27NO5S/c1-25(2,3)30-24(27)23(26-18-19-10-6-4-7-11-19)20-14-16-21(17-15-20)31-32(28,29)22-12-8-5-9-13-22/h4-17,23,26H,18H2,1-3H3
InChIKeyHMTNMCFTCDLCRE-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.63
Rot. Bonds8

About tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate

tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate (PubChem CID 23034449) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
PubChem CID23034449
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Nametert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
SMILESCC(C)(C)OC(=O)C(NCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27NO5S/c1-25(2,3)30-24(27)23(26-18-19-10-6-4-7-11-19)20-14-16-21(17-15-20)31-32(28,29)22-12-8-5-9-13-22/h4-17,23,26H,18H2,1-3H3
InChIKeyHMTNMCFTCDLCRE-UHFFFAOYSA-N
XLogP4.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034294
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034317
tert-butyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87297249
tert-butyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298249
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801
5-O-benzyl 1-O-tert-butyl 3-(aminomethyl)-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87297981
methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
CID 10766425
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
CID 90688320
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87298182
tert-butyl (2R)-2-phenyl-2-[(4-pyrazin-2-yloxyphenyl)methylamino]acetate
CID 86791936
4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 23034190
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxymethyl]phenyl] 4-methylbenzenesulfonate
CID 87296759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate?
The IUPAC name of tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate (CID 23034449) is tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate.
What is the SMILES notation for tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate?
The canonical SMILES for tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate is CC(C)(C)OC(=O)C(NCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate?
The InChIKey is HMTNMCFTCDLCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-25(2,3)30-24(27)23(26-18-19-10-6-4-7-11-19)20-14-16-21(17-15-20)31-32(28,29)22-12-8-5-9-13-22/h4-17,23,26H,18H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate?
tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate has a molecular weight of 453.56 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate is sourced from PubChem (CID 23034449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).