tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate

C13H18ClNO4S — CID 1484576

IUPACtert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C13H18ClNO4S/c1-13(2,3)19-12(16)15(20(4,17)18)9-10-5-7-11(14)8-6-10/h5-8H,9H2,1-4H3
InChIKeyZIYXYULDWOAFMX-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.04
Rot. Bonds3

About tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate

tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate (PubChem CID 1484576) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
PubChem CID1484576
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Nametert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C13H18ClNO4S/c1-13(2,3)19-12(16)15(20(4,17)18)9-10-5-7-11(14)8-6-10/h5-8H,9H2,1-4H3
InChIKeyZIYXYULDWOAFMX-UHFFFAOYSA-N
XLogP3.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate
CID 10358605
tert-butyl N-benzyl-N-(4-chlorobenzoyl)carbamate
CID 91938097
tert-butyl N-[(4-chlorophenyl)methyl]-N-[2-(methylamino)ethyl]carbamate
CID 25209344
tert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate
CID 66790182
tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate
CID 150196264
tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl-(2-oxopropyl)sulfamoyl]carbamate
CID 118067396
tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate
CID 64689110
2-[(4-chlorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 118142927
[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl methanesulfonate
CID 90876890
tert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate
CID 54320023
tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate?
The IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate (CID 1484576) is tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate?
The canonical SMILES for tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate is CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate?
The InChIKey is ZIYXYULDWOAFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-13(2,3)19-12(16)15(20(4,17)18)9-10-5-7-11(14)8-6-10/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate?
tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate has a molecular weight of 319.81 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 1484576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).