propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate

C24H25NO5S — CID 23034317

IUPACpropan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
SMILESCC(C)OC(=O)C(NCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H25NO5S/c1-18(2)29-24(26)23(25-17-19-9-5-3-6-10-19)20-13-15-21(16-14-20)30-31(27,28)22-11-7-4-8-12-22/h3-16,18,23,25H,17H2,1-2H3
InChIKeyAKVGUWZGXWNTJY-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.24
Rot. Bonds9

About propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate

propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate (PubChem CID 23034317) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
PubChem CID23034317
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Namepropan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
SMILESCC(C)OC(=O)C(NCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H25NO5S/c1-18(2)29-24(26)23(25-17-19-9-5-3-6-10-19)20-13-15-21(16-14-20)30-31(27,28)22-11-7-4-8-12-22/h3-16,18,23,25H,17H2,1-2H3
InChIKeyAKVGUWZGXWNTJY-UHFFFAOYSA-N
XLogP4.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.24
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
tert-butyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034449
propan-2-yl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034510
propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296654
propan-2-yl 4-[4-(benzenesulfonyloxy)phenyl]-3-(benzylamino)butanoate
CID 87297962
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
propan-2-yl 3-amino-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
CID 87297963
methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
CID 10766425
propan-2-yl 3-(aminomethyl)-4-[4-(benzenesulfonyloxy)phenyl]-5-phenylpentanoate
CID 87298157
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
CID 90688320
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate?
The IUPAC name of propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate (CID 23034317) is propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate.
What is the SMILES notation for propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate?
The canonical SMILES for propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate is CC(C)OC(=O)C(NCc1ccccc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate?
The InChIKey is AKVGUWZGXWNTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-18(2)29-24(26)23(25-17-19-9-5-3-6-10-19)20-13-15-21(16-14-20)30-31(27,28)22-11-7-4-8-12-22/h3-16,18,23,25H,17H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate?
propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate has a molecular weight of 439.53 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate is sourced from PubChem (CID 23034317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).