phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate

C16H17NO5S — CID 151380826

IUPACphenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate
SMILESO=C(NCCS(=O)(=O)Oc1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H17NO5S/c18-16(21-13-14-7-3-1-4-8-14)17-11-12-23(19,20)22-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,17,18)
InChIKeyOSJIGSVOQNNPQB-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.32
Rot. Bonds7

About phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate

phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate (PubChem CID 151380826) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate
PubChem CID151380826
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Namephenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate
SMILESO=C(NCCS(=O)(=O)Oc1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H17NO5S/c18-16(21-13-14-7-3-1-4-8-14)17-11-12-23(19,20)22-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,17,18)
InChIKeyOSJIGSVOQNNPQB-UHFFFAOYSA-N
XLogP2.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
benzyl N-[2-(methylsulfamoyl)ethyl]carbamate
CID 110292911
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[2-(3-methylbutylsulfamoyl)ethyl]carbamate
CID 71905538
hydroxy-oxo-[3-(phenylmethoxycarbonylamino)propyl]phosphanium
CID 19090886
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate?
The IUPAC name of phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate (CID 151380826) is phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate.
What is the SMILES notation for phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate?
The canonical SMILES for phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate is O=C(NCCS(=O)(=O)Oc1ccccc1)OCc1ccccc1.
What is the InChIKey of phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate?
The InChIKey is OSJIGSVOQNNPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c18-16(21-13-14-7-3-1-4-8-14)17-11-12-23(19,20)22-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,17,18).
What are the key properties of phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate?
phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate has a molecular weight of 335.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate is sourced from PubChem (CID 151380826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).