methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate

C11H13N3O4S — CID 115874261

IUPACmethyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C11H13N3O4S/c1-14(19(16,17)13-11(15)18-2)8-10-5-3-4-9(6-10)7-12/h3-6H,8H2,1-2H3,(H,13,15)
InChIKeyJOEFSPQKUCZWRS-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.59
Rot. Bonds4

About methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate

methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate (PubChem CID 115874261) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate
PubChem CID115874261
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Namemethyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C11H13N3O4S/c1-14(19(16,17)13-11(15)18-2)8-10-5-3-4-9(6-10)7-12/h3-6H,8H2,1-2H3,(H,13,15)
InChIKeyJOEFSPQKUCZWRS-UHFFFAOYSA-N
XLogP0.59
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate
CID 113344019
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methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
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1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
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CID 62967428
N-[(3-cyanophenyl)methyl]-1-cyclopropyl-N-methylmethanesulfonamide
CID 64987558
methyl 4-[(3-cyanophenyl)methyl-methylamino]-2-methylbut-2-enoate
CID 77074178
4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide
CID 116815295
N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
CID 47268104
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
CID 104563017

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate?
The IUPAC name of methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate (CID 115874261) is methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate.
What is the SMILES notation for methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate?
The canonical SMILES for methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate is COC(=O)NS(=O)(=O)N(C)Cc1cccc(C#N)c1.
What is the InChIKey of methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate?
The InChIKey is JOEFSPQKUCZWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-14(19(16,17)13-11(15)18-2)8-10-5-3-4-9(6-10)7-12/h3-6H,8H2,1-2H3,(H,13,15).
What are the key properties of methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate?
methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate has a molecular weight of 283.31 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate is sourced from PubChem (CID 115874261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).