tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate

C20H25NO5S — CID 24862126

IUPACtert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate
SMILESCC(C)(C)OC(=O)N(CCS(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H25NO5S/c1-20(2,3)26-19(22)21(25-16-17-10-6-4-7-11-17)14-15-27(23,24)18-12-8-5-9-13-18/h4-13H,14-16H2,1-3H3
InChIKeyBDVVSZDKKBAQFZ-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.83
Rot. Bonds7

About tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate

tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate (PubChem CID 24862126) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate
PubChem CID24862126
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Nametert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate
SMILESCC(C)(C)OC(=O)N(CCS(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H25NO5S/c1-20(2,3)26-19(22)21(25-16-17-10-6-4-7-11-17)14-15-27(23,24)18-12-8-5-9-13-18/h4-13H,14-16H2,1-3H3
InChIKeyBDVVSZDKKBAQFZ-UHFFFAOYSA-N
XLogP3.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate 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

tert-butyl N-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate
CID 46867284
[[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate
CID 90979786
tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate
CID 126841229
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate
CID 19593183
tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate
CID 10741624
[(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate
CID 91308196
tert-butyl N-(benzenesulfonyl)-N-(5-hydroxy-2-phenylmethoxyphenyl)carbamate
CID 54131327
tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate
CID 46184080
tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate
CID 10621089
ethyl N-(2-phenylethyl)-N-phenylmethoxycarbamate
CID 125470333
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate (CID 24862126) is tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate is CC(C)(C)OC(=O)N(CCS(=O)(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate?
The InChIKey is BDVVSZDKKBAQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-20(2,3)26-19(22)21(25-16-17-10-6-4-7-11-17)14-15-27(23,24)18-12-8-5-9-13-18/h4-13H,14-16H2,1-3H3.
What are the key properties of tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate?
tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate has a molecular weight of 391.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate is sourced from PubChem (CID 24862126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).